DHFR

Reference Set (125 Compounds)

CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 ZINC000001529323

ZINC000001529323 (search)

NC1=NC2(CCCC2)N(OCCCOc2ccccc2)C(N)=N1 ZINC000072105077

ZINC000072105077 (search)

COc1ccc(/C=C2\CCCC3=C(c4ccc(OC)c(OC)c4)Nc4cc(C)c(C)cc4N=C32)cc1OC ZINC000103270127

ZINC000103270127 (search)

CCCCOC(=O)CC[C@@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O ZINC000005386247

ZINC000005386247 (search)

CCCCCCCCOC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O ZINC000034801968

ZINC000034801968 (search)

NC1=NC2(CCCCC2)N(OCCCOc2ccc(S(N)(=O)=O)cc2)C(N)=N1 ZINC000072106499

ZINC000072106499 (search)

COc1ccc(OCCCON2C(N)=NC(N)=NC23CCCCC3)cc1 ZINC000072105226

ZINC000072105226 (search)

NC1=NC2(CCCCC2)N(OCCCOc2ccccc2)C(N)=N1 ZINC000072111041

ZINC000072111041 (search)

NC1=NC2(CCCC2)N(OCCCOc2ccc(Cl)cc2)C(N)=N1 ZINC000072105900

ZINC000072105900 (search)

N#Cc1ccc(OCCCON2C(N)=NC(N)=NC23CCCC3)cc1 ZINC000072105044

ZINC000072105044 (search)

NC1=NC2(CCCC2)N(OCCCOc2ccc([N+](=O)[O-])cc2)C(N)=N1 ZINC000072105102

ZINC000072105102 (search)

CC(=O)c1ccc(OCCCON2C(N)=NC(N)=NC23CCCC3)cc1 ZINC000072106318

ZINC000072106318 (search)

Cc1ccc(OCCCON2C(N)=NC(N)=NC23CCCC3)cc1 ZINC000072109800

ZINC000072109800 (search)

N#Cc1ccc(OCCCON2C(N)=NC(N)=NC23CCCCC3)cc1 ZINC000072105223

ZINC000072105223 (search)

NC1=NC2(CCCC2)N(OCCCOc2ccc(F)cc2)C(N)=N1 ZINC000072105029

ZINC000072105029 (search)

COc1ccc(OCCCON2C(N)=NC(N)=NC23CCCC3)cc1 ZINC000072104799

ZINC000072104799 (search)

CC(=O)c1ccc(OCCCON2C(N)=NC(N)=NC23CCCCC3)cc1 ZINC000072105270

ZINC000072105270 (search)

NC1=NC2(CCCCC2)N(OCCCOc2ccc(Cl)cc2)C(N)=N1 ZINC000072105030

ZINC000072105030 (search)

NC1=NC2(CCCCC2)N(OCCCOc2ccc([N+](=O)[O-])cc2)C(N)=N1 ZINC000072106628

ZINC000072106628 (search)

NC1=NC2(CCCCC2)N(OCCCOc2ccc(F)cc2)C(N)=N1 ZINC000072106320

ZINC000072106320 (search)

CC(C)(C)c1ccc(OCCCON2C(N)=NC(N)=NC23CCCC3)cc1 ZINC000072106319

ZINC000072106319 (search)

Cc1ccc(OCCCON2C(N)=NC(N)=NC23CCCCC3)cc1 ZINC000072106798

ZINC000072106798 (search)

COc1ccc(CSc2nc3ccc(Cl)cc3c(=O)n2-c2ccccc2)cc1 ZINC001772582712

ZINC001772582712 (search)

CC(C)(C)c1ccc(OCCCON2C(N)=NC(N)=NC23CCCCC3)cc1 ZINC000072105028

ZINC000072105028 (search)

O=[N+]([O-])c1cccc(/C=N/c2ccc(-c3nnc(S)n3/N=C/c3cccc([N+](=O)[O-])c3)cc2)c1 ZINC001772586199

ZINC001772586199 (search)

CCN(CC)CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12 ZINC000019144226

ZINC000019144226 (search)

O=[N+]([O-])c1cccc(/C=N/c2nc3ccccc3s2)c1 ZINC000003585651

ZINC000003585651 (search)

CCCCCCCCCCCCOC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O ZINC000034801974

ZINC000034801974 (search)

CCCCCCCCCCCCCCCCOC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O ZINC000034801976

ZINC000034801976 (search)

Clc1ccc(/C=N/c2nc3ccccc3s2)cc1 ZINC000000500040

ZINC000000500040 (search)

Sc1nnc(-c2ccc(/N=C/c3ccc(Cl)cc3)cc2)o1 ZINC001772573599

ZINC001772573599 (search)

Brc1ccc(/C=N/c2nc3ccccc3s2)cc1 ZINC000003159507

ZINC000003159507 (search)

Oc1ccc(/C=N/c2nc3ccccc3s2)cc1 ZINC000000433354

ZINC000000433354 (search)

O=[N+]([O-])c1ccccc1/C=N/c1nc2ccccc2s1 ZINC000003585658

ZINC000003585658 (search)

CCCCOC(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1 ZINC000027656833

ZINC000027656833 (search)

COc1ccc(/C=C2\CCCC3=C(c4ccc(OC)c(OC)c4)Nc4ccccc4N=C32)cc1OC ZINC000103270115

ZINC000103270115 (search)

COc1cc(/C=C2\CCCC3=C(c4cc(OC)c(OC)c(OC)c4)Nc4ccccc4N=C32)cc(OC)c1OC ZINC000103270118

ZINC000103270118 (search)

COc1ccc(CSc2nc3ccc(C)cc3c(=O)n2-c2ccc(Cl)cc2)cc1 ZINC001772570108

ZINC001772570108 (search)

COc1ccccc1-n1c(SCc2cc(OC)c(OC)c(OC)c2)nc2ccc(Cl)cc2c1=O ZINC001772573034

ZINC001772573034 (search)

COc1ccc(CSc2nc3ccc(C)cc3c(=O)n2-c2ccccc2)cc1 ZINC001772575909

ZINC001772575909 (search)

COc1ccc(/C=C2\CCCc3c2nc(C)nc3-c2ccc(OC)c(OC)c2)cc1OC ZINC000103270101

ZINC000103270101 (search)

COc1ccc(/C=C2\CCCC3=C(c4ccc(OC)cc4)Nc4cc(C)c(C)cc4N=C32)cc1 ZINC000103270125

ZINC000103270125 (search)

Clc1cc2c(cc1Cl)NC(c1ccc(Br)cc1)=C1CCC/C(=C\c3ccc(Br)cc3)C1=N2 ZINC000103270131

ZINC000103270131 (search)

Cc1ccc2nc(Sc3nnc(N)s3)n(-c3ccc(Oc4ccccc4)cc3)c(=O)c2c1 ZINC000230473765

ZINC000230473765 (search)

CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 ZINC000000057464

ZINC000000057464 (search)

Clc1ccc(/C=C2\CCCC3=C(c4ccc(Cl)cc4)Nc4ccccc4N=C32)cc1 ZINC000103270109

ZINC000103270109 (search)

CCCCCCCCOC(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1 ZINC000034801972

ZINC000034801972 (search)

Nc1nnc(Sc2nc3ccc(Cl)cc3c(=O)n2-c2ccc(Oc3ccccc3)cc2)s1 ZINC000299825322

ZINC000299825322 (search)

C=CCSc1nc2ccc(N(CC=C)CC=C)cc2c(=O)n1Cc1ccccc1 ZINC000049072129

ZINC000049072129 (search)

CCCCCCCCCCCCOC(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1 ZINC000034801970

ZINC000034801970 (search)

COc1cc(/C=C2\CCCc3c2nc(C)nc3-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000103270103

ZINC000103270103 (search)

Cc1ccc2nc(SC/C=C/c3ccccc3)n(Cc3ccccc3)c(=O)c2c1 ZINC000049071126

ZINC000049071126 (search)

CSc1nc2ccc(NC/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1 ZINC000049125937

ZINC000049125937 (search)

C=CCSc1nc2ccc(N(C/C=C/c3ccccc3)C/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1 ZINC000049781360

ZINC000049781360 (search)

COc1ccc(CSc2nc3cc(OC)c(OC)cc3c(=O)n2-c2ccccc2OC)cc1 ZINC001772597950

ZINC001772597950 (search)

COc1ccc(/C=C2\CCCC3=C(c4ccc(OC)cc4)Nc4ccccc4N=C32)cc1 ZINC000103270111

ZINC000103270111 (search)

COc1cc2nc(Sc3nnc(N)s3)n(-c3ccc(Oc4ccccc4)cc3)c(=O)c2cc1OC ZINC000299829576

ZINC000299829576 (search)

C=CCNc1ccc2nc(SC)n(Cc3ccccc3)c(=O)c2c1 ZINC000049066508

ZINC000049066508 (search)

CSc1nc2ccc(N(C/C=C/c3ccccc3)C/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1 ZINC000049071960

ZINC000049071960 (search)

CSc1nc2ccc(NC(=O)/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1 ZINC000049073445

ZINC000049073445 (search)

COc1ccc(CSc2nc3ccc(C)cc3c(=O)n2-c2ccc(OC)cc2OC)cc1 ZINC001772581441

ZINC001772581441 (search)

Cc1ccc2nc(Sc3nnc(N)s3)n(-c3ccc(Cl)cc3)c(=O)c2c1 ZINC000299831016

ZINC000299831016 (search)

C=CCSc1nc2ccc(NC(=O)/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1 ZINC000049070683

ZINC000049070683 (search)

COc1cc(CSc2nc3ccc(Cl)cc3c(=O)n2-c2ccccc2)cc(OC)c1OC ZINC001772583101

ZINC001772583101 (search)

COc1ccc(CSc2nc3cc(OC)c(OC)cc3c(=O)n2Cc2ccccc2)cc1 ZINC001772589995

ZINC001772589995 (search)

COc1ccc(-n2c(Sc3nnc(N)s3)nc3ccc(Cl)cc3c2=O)cc1 ZINC000299829762

ZINC000299829762 (search)

C=CCNc1ccc2nc(SCC=C)n(Cc3ccccc3)c(=O)c2c1 ZINC000049073415

ZINC000049073415 (search)

COc1cc(CSc2nc3ccc(C)cc3c(=O)n2-c2ccc(Cl)cc2)cc(OC)c1OC ZINC001772570476

ZINC001772570476 (search)

COc1ccc(CSc2nc3ccc(C)cc3c(=O)n2-c2ccccc2OC)cc1 ZINC001772593173

ZINC001772593173 (search)

O=C(/C=C/c1ccccc1)Nc1ccc2nc(SC/C=C/c3ccccc3)n(Cc3ccccc3)c(=O)c2c1 ZINC000049781419

ZINC000049781419 (search)

COc1ccc(CSc2nc3ccc(C)cc3c(=O)n2-c2ccc(C)cc2)cc1 ZINC001772585346

ZINC001772585346 (search)

COc1cc(/C=C2\CCCC3=C(c4cc(OC)c(OC)c(OC)c4)Nc4cc(C)c(C)cc4N=C32)cc(OC)c1OC ZINC000103270129

ZINC000103270129 (search)

Nc1nnc(Sc2nc3ccc(Cl)cc3c(=O)n2-c2ccc(Cl)cc2)s1 ZINC000299825628

ZINC000299825628 (search)

Cc1nc(N)sc1Sc1nc2ccc(Cl)cc2c(=O)n1-c1ccc(Oc2ccccc2)cc1 ZINC000299826761

ZINC000299826761 (search)

COc1ccc(-n2c(Sc3sc(N)nc3C)nc3cc(OC)c(OC)cc3c2=O)cc1 ZINC000299830432

ZINC000299830432 (search)

COc1cc2nc(Sc3nnc(N)s3)n(-c3ccc(C)cc3)c(=O)c2cc1OC ZINC000299832740

ZINC000299832740 (search)

C=CCN(C)c1ccc2nc(SC)n(Cc3ccccc3)c(=O)c2c1 ZINC000049071988

ZINC000049071988 (search)

C=CC(=O)Nc1ccc2nc(SC/C=C/c3ccccc3)n(Cc3ccccc3)c(=O)c2c1 ZINC000049124583

ZINC000049124583 (search)

CCCCCCCCCCCCCCCCOC(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1 ZINC000034801978

ZINC000034801978 (search)

COc1ccc(CSc2nc3cc(OC)c(OC)cc3c(=O)n2-c2ccc(C)cc2)cc1 ZINC001772581423

ZINC001772581423 (search)

COc1cc2nc(SCc3cc(OC)c(OC)c(OC)c3)n(Cc3ccccc3)c(=O)c2cc1OC ZINC001772602209

ZINC001772602209 (search)

COc1cc2nc(Sc3sc(N)nc3C)n(-c3ccc(Cl)cc3)c(=O)c2cc1OC ZINC000299824346

ZINC000299824346 (search)

Cc1ccc2nc(Sc3nnc(N)s3)n(Cc3ccccc3)c(=O)c2c1 ZINC000299827557

ZINC000299827557 (search)

Cc1ccc2nc(Sc3sc(N)nc3C)n(-c3ccc(Oc4ccccc4)cc3)c(=O)c2c1 ZINC000299833299

ZINC000299833299 (search)

C=CCSc1nc2ccc(C)cc2c(=O)n1Cc1ccccc1 ZINC000049112397

ZINC000049112397 (search)

COc1ccc(-n2c(Sc3nnc(N)s3)nc3ccc(C)cc3c2=O)cc1 ZINC000299836406

ZINC000299836406 (search)

C=CCSc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1 ZINC000049111669

ZINC000049111669 (search)

C=CCN(CC=C)c1ccc2nc(SC)n(Cc3ccccc3)c(=O)c2c1 ZINC000049113149

ZINC000049113149 (search)

COc1ccc(CSc2nc3cc(OC)c(OC)cc3c(=O)n2-c2ccccc2)cc1 ZINC001772569778

ZINC001772569778 (search)

Cc1nc(N)sc1Sc1nc2ccc(Cl)cc2c(=O)n1-c1ccccc1 ZINC000299825323

ZINC000299825323 (search)

Cc1ccc2nc(Sc3sc(N)nc3C)n(Cc3ccccc3)c(=O)c2c1 ZINC000299825411

ZINC000299825411 (search)

Cc1ccc(-n2c(Sc3sc(N)nc3C)nc3ccc(Cl)cc3c2=O)cc1 ZINC000299832612

ZINC000299832612 (search)

Cc1ccc2nc(Sc3sc(N)nc3C)n(-c3ccccc3)c(=O)c2c1 ZINC000299834138

ZINC000299834138 (search)

Cc1nc(N)sc1Sc1nc2ccc(Cl)cc2c(=O)n1Cc1ccccc1 ZINC000299836335

ZINC000299836335 (search)

O=c1c2cc([N+](=O)[O-])ccc2nc(SC/C=C/c2ccccc2)n1Cc1ccccc1 ZINC000049069934

ZINC000049069934 (search)

Cc1ccc2c(c1)c(=O)n(Cc1ccccc1)c(=S)n2[C@H](O)/C=C/c1ccccc1 ZINC000049072819

ZINC000049072819 (search)

C=CCSc1nc2ccc(NC/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1 ZINC000049109386

ZINC000049109386 (search)

COc1cc2nc(Sc3sc(N)nc3C)n(Cc3ccccc3)c(=O)c2cc1OC ZINC000299825486

ZINC000299825486 (search)

Nc1nnc(Sc2nc3ccc(Cl)cc3c(=O)n2-c2ccccc2)s1 ZINC000299829544

ZINC000299829544 (search)

COc1cc2nc(Sc3nnc(N)s3)n(Cc3ccccc3)c(=O)c2cc1OC ZINC000299834029

ZINC000299834029 (search)

COc1cc2nc(Sc3sc(N)nc3C)n(-c3ccc(Oc4ccccc4)cc3)c(=O)c2cc1OC ZINC000299834142

ZINC000299834142 (search)

COc1cc2nc(Sc3nnc(N)s3)n(-c3ccc(Cl)cc3)c(=O)c2cc1OC ZINC000299835967

ZINC000299835967 (search)

COc1cc(CSc2nc3ccc(C)cc3c(=O)n2-c2ccccc2)cc(OC)c1OC ZINC001772578789

ZINC001772578789 (search)

Cc1ccc(-n2c(Sc3sc(N)nc3C)nc3ccc(C)cc3c2=O)cc1 ZINC000299827510

ZINC000299827510 (search)

COc1cc2nc(Sc3sc(N)nc3C)n(-c3ccccc3)c(=O)c2cc1OC ZINC000299831357

ZINC000299831357 (search)

COc1ccc(-n2c(Sc3sc(N)nc3C)nc3ccc(C)cc3c2=O)cc1 ZINC000299831856

ZINC000299831856 (search)

Cc1ccc2nc(Sc3sc(N)nc3C)n(-c3ccc(Cl)cc3)c(=O)c2c1 ZINC000299831975

ZINC000299831975 (search)

Cc1ccc2nc(Sc3nnc(N)s3)n(-c3ccccc3)c(=O)c2c1 ZINC000299834082

ZINC000299834082 (search)

COc1ccc(-n2c(Sc3nnc(N)s3)nc3cc(OC)c(OC)cc3c2=O)cc1 ZINC000299835597

ZINC000299835597 (search)

Cc1ccc(-n2c(Sc3nnc(N)s3)nc3ccc(C)cc3c2=O)cc1 ZINC000299825340

ZINC000299825340 (search)

COc1ccc(-n2c(Sc3sc(N)nc3C)nc3ccc(Cl)cc3c2=O)cc1 ZINC000299829773

ZINC000299829773 (search)

Nc1nnc(Sc2nc3ccc(Cl)cc3c(=O)n2Cc2ccccc2)s1 ZINC000299830316

ZINC000299830316 (search)

COc1cc2nc(Sc3sc(N)nc3C)n(-c3ccc(C)cc3)c(=O)c2cc1OC ZINC000299833990

ZINC000299833990 (search)

Cc1ccc(-n2c(Sc3nnc(N)s3)nc3ccc(Cl)cc3c2=O)cc1 ZINC000299836001

ZINC000299836001 (search)

Cc1nc(N)sc1Sc1nc2ccc(Cl)cc2c(=O)n1-c1ccc(Cl)cc1 ZINC000299836400

ZINC000299836400 (search)

Nc1ccc2nc(SC/C=C/c3ccccc3)n(Cc3ccccc3)c(=O)c2c1 ZINC000049071253

ZINC000049071253 (search)

C=CCSc1nc2ccc(N)cc2c(=O)n1Cc1ccccc1 ZINC000049087936

ZINC000049087936 (search)

COc1cc2nc(Sc3nnc(N)s3)n(-c3ccccc3)c(=O)c2cc1OC ZINC000299825561

ZINC000299825561 (search)

Cc1ccc2nc(SCc3ccccc3)n(Cc3ccccc3)c(=O)c2c1 ZINC000049069528

ZINC000049069528 (search)

CSc1nc2ccc(N)cc2c(=O)n1Cc1ccccc1 ZINC000049111297

ZINC000049111297 (search)

C=CCSc1nc2ccc(NC(=O)C=C)cc2c(=O)n1Cc1ccccc1 ZINC000049112288

ZINC000049112288 (search)

O=c1c2cc([N+](=O)[O-])ccc2n([C@H](O)/C=C/c2ccccc2)c(=S)n1Cc1ccccc1 ZINC000049112463

ZINC000049112463 (search)

CCSc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1 ZINC000049115853

ZINC000049115853 (search)

O=c1c2cc([N+](=O)[O-])ccc2nc(SCCC(O)O)n1Cc1ccccc1 ZINC000049126018

ZINC000049126018 (search)

C=CCn1c(SSc2nc(=O)c3cc([N+](=O)[O-])ccc3n2CC=C)nc(=O)c2cc([N+](=O)[O-])ccc21 ZINC000049781336

ZINC000049781336 (search)