| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L065796
LIG000366
|
Coronatine
CC[C@H]1C=C(C(=O)N[C@@]2(C(=O)O)C[C@H]2CC)[C@H]2CCC(=O)[C@H]2C1
|
C18H25NO4 319.401000 |
FMGBNISRFNDECK-OQXSLNJDSA-N | - | - |
MolGlueDB
MolGlueDB:MGDB1629
|
Local ready
Direct docking supported
|
|
E3L065797
LIG000367
|
28
COc1cc2nc([C@H]3CC[C@H](CN4CC5(CC(CCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C4)CC3)cn2cc1NC(=O)c1cccc(C(F)(F)F)n1
|
C43H45F3N8O6 826.877000 |
FNDSNTFRYRMTCM-YVDKMHGASA-N | - | - |
MolGlueDB
MolGlueDB:MGDB740
|
Local ready
Direct docking supported
|
|
E3L065798
LIG000368
|
JQ1-AcN
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H]1CC(=O)NC1=O)c1nnc(C)n1-2
|
C35H43ClN8O5S 723.300000 |
FNQIHJLUXRFLHT-YMSRPXOMSA-N | - | - |
MolGlueDB
MolGlueDB:MGDB259
|
Local ready
Direct docking supported
|
|
E3L065799
LIG000369
|
LIG000369
N=C(N)NCCC[C@H](N)C(=O)N[C@H]1CC(=O)NC1=O
|
C10H18N6O3 270.293000 |
FODXDCDBULVZOZ-WDSKDSINSA-N | Q96SW2 | - |
e3_ligand
e3_ligand:111
|
Local ready
Direct docking supported
|
|
E3L065800
LIG000370
|
FL5
O=C1CCC(c2ccc(OS(=O)(=O)F)cc2)C(=O)N1
|
C11H10FNO5S 287.268000 |
FOLDPMUYAKGZKU-UHFFFAOYSA-N | - | - |
MolGlueDB
MolGlueDB:MGDB928
|
Local ready
Direct docking supported
|
|
E3L065801
LIG000371
|
10
CN(CCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC1CCC(n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C(C)(C)O)cc3n2)CC1
|
C41H45F3N8O6 802.855000 |
FPHKCZOCTJCWAD-UHFFFAOYSA-N | - | - |
MolGlueDB
MolGlueDB:MGDB521
Related BindingDB:BDBM50639836
|
Local ready
Direct docking supported
|
|
E3L065802
LIG000372
|
LIG000372
CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(C(C)C)cc1)C(C)(C)C
|
C24H37N3O4 431.577000 |
FPHVSWUJMFIEOJ-PSMQTCRGSA-N | P40337 | - |
e3_ligand
e3_ligand:21
|
Local ready
Direct docking supported
|
|
E3L065803
LIG000373
|
QXG-6477
O=C1CCC(N2C(=O)c3ccc(NC(=O)c4cnc5ccccc5c4)cc3C2=O)C(=O)N1
|
C23H16N4O5 428.404000 |
FPVLNQQAQVKLMH-UHFFFAOYSA-N | - | - |
MolGlueDB
MolGlueDB:MGDB957
|
Local ready
Direct docking supported
|
|
E3L065805
LIG000375
|
6c
COc1cc2onc(C)c2cc1NS(=O)(=O)c1cc(Br)ccc1OCC(=O)NCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
|
C36H35BrN6O12S 855.677000 |
FQFWJDRCOFWGMN-UHFFFAOYSA-N | - | - |
MolGlueDB
MolGlueDB:MGDB730
|
Local ready
Direct docking supported
|
|
E3L065806
LIG000376
|
LC-04-109
N#Cc1ccccc1-c1ccccc1CN1CCn2c(-c3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)cnc2C1
|
C33H28N6O3 556.626000 |
FQNMIGJRVACRLE-NDEPHWFRSA-N | - | - |
MolGlueDB
MolGlueDB:MGDB1276
|
Local ready
Direct docking supported
|
|
E3L065807
LIG000377
|
12
Cn1nnc(-c2ccc3c(c2)[nH]c2nc(Cc4ccccc4)nc(NCCCN4CCCCC4)c23)n1
|
C27H31N9 481.608000 |
FRMLSHLBOPEXSM-UHFFFAOYSA-N | - | - |
MolGlueDB
MolGlueDB:MGDB1420
|
Local ready
Direct docking supported
|
|
E3L065808
LIG000378
|
6b
COc1cc2onc(C)c2cc1NS(=O)(=O)c1cc(Br)ccc1OCC(=O)NCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
|
C35H33BrN6O12S 841.650000 |
FRSFCIHTZRRSNE-UHFFFAOYSA-N | - | - |
MolGlueDB
MolGlueDB:MGDB732
|
Local ready
Direct docking supported
|
|
E3L065809
LIG000379
|
LIG000379
Cc1nc(C)c(-c2ccc([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](N)C(C)(C)C)cc2)s1
|
C24H34N4O3S 458.628000 |
FRYBPIKQFAXEAL-DXRQPORESA-N | P40337 | - |
e3_ligand
e3_ligand:84
|
Local ready
Direct docking supported
|
|
E3L065810
LIG000380
|
SR-4835
Cn1cc(-n2cnc3c(NCc4nc5cc(Cl)c(Cl)cc5[nH]4)nc(N4CCOCC4)nc32)cn1
|
C21H20Cl2N10O 499.366000 |
FSELUFUYNUNZKD-UHFFFAOYSA-N | - | - |
MolGlueDB
MolGlueDB:MGDB555
|
Local ready
Direct docking supported
|
|
E3L065813
LIG000383
|
FL2-14
CN(Cc1ncc(C2CC2)o1)S(=O)(=O)Oc1ccc(Nc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
|
C27H25N5O8S 579.591000 |
FTQLFRFHLXWLNN-UHFFFAOYSA-N | - | - |
MolGlueDB
MolGlueDB:MGDB517
|
Local ready
Direct docking supported
|
|
E3L065814
LIG000384
|
ZXH-1-161
O=C1CCC(N2Cc3c(NC4=NC(Nc5ccc6c(c5)CCC6)NC=C4)cccc3C2=O)C(=O)N1
|
C26H26N6O3 470.533000 |
FTSDZFNHQZLAKN-UHFFFAOYSA-N | - | - |
MolGlueDB
MolGlueDB:MGDB1153
|
Local ready
Direct docking supported
|
|
E3L065815
LIG000385
|
27
CCNc1n[nH]c2c(CN3CCCC3)cc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc12
|
C26H29N7O3 487.564000 |
FTYJOMFRHLNFGD-UHFFFAOYSA-N | - | - |
MolGlueDB
MolGlueDB:MGDB1518
|
Local ready
Direct docking supported
|
|
E3L065816
LIG000386
|
6(G-6599)
Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccnc(C#CCCN2CCCCCC2)c1
|
C31H37N7O 523.685000 |
FUAWFGGYXBISCX-UHFFFAOYSA-N | - | - |
MolGlueDB
MolGlueDB:MGDB1316
|
Local ready
Direct docking supported
|
|
E3L065817
LIG000387
|
11
CC(C)Oc1n[nH]c2c(CN3CCCC3)cc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc12
|
C27H30N6O4 502.575000 |
FUEARKGXPYVLDT-UHFFFAOYSA-N | Q16531, Q96SW2 | DNA damage-binding protein 1 |
BindingDB, MolGlueDB
BindingDB:BDBM756014; MolGlueDB:MGDB1502
|
Local ready
Direct docking supported
|
|
E3L065818
LIG000388
|
39
CC(=O)N1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
|
C19H20N4O5 384.392000 |
FUJMSTIXKJOXPL-UHFFFAOYSA-N | - | - |
MolGlueDB
MolGlueDB:MGDB64
|
Local ready
Direct docking supported
|