| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L046001
BDB046001
|
Dabigatran
[H]/N=C(/N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4ccccn4)ccc3n2C)cc1
|
C25H25N7O3 471.521000 |
YBSJFWOBGCMAKL-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50112086; PubChem:CID216210
|
Local ready
Direct docking supported
|
|
E3L046002
BDB046002
|
BDBM50112346
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCCOc3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]3C[C@@H](CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)n3cc(nn3)COc3ccc(cc3)C[C@@H](NS(=O)(=O)C3CC3)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]1C2)C(C)(C)C
|
C83H106N14O14S 1555.912000 |
MLQVQPMTZJBGEY-VGEDNRJQSA-N | P98170, Q13489 | Baculoviral IAP repeat-containing protein 3, E3 ubiquitin-protein ligase XIAP |
BindingDB
BindingDB:BDBM50112346
|
Local ready
Direct docking supported
|
|
E3L046003
BDB046003
|
BDBM50113281
O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl
|
C16H17Cl2N5O2 382.251000 |
OVPNQJVDAFNBDN-UHFFFAOYSA-N | P51948 | Cyclin-H |
BindingDB, PubChem
BindingDB:BDBM50113281; PubChem:CID11338033
|
Local ready
Direct docking supported
|
|
E3L046004
BDB046004
|
BDBM50113452
NC(=O)c1cccc2c1C(=O)N(CCN1CCCCC1)C2
|
C16H21N3O2 287.363000 |
VWJCDLNJKREQPG-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50113452; PubChem:CID73776797
|
Local ready
Direct docking supported
|
|
E3L046005
BDB046005
|
BDBM50113453
NC(=O)c1cccc2c1C(=O)N(CCCN1CCC(N3CCCCC3)CC1)C2
|
C22H32N4O2 384.524000 |
IFYZHTOYLJQIFK-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50113453; PubChem:CID73774957
|
Local ready
Direct docking supported
|
|
E3L046006
BDB046006
|
BDBM50113454
NC(=O)c1cccc2c1C(=O)N(C1CCN(C(=O)C3CCCCC3)CC1)C2
|
C21H27N3O3 369.465000 |
FJTANWLMPVRWJN-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50113454; PubChem:CID122186789
|
Local ready
Direct docking supported
|
|
E3L046007
BDB046007
|
BDBM50113455
NC(=O)c1cccc2c1C(=O)N(C1CCN(C(=O)C3CC3)CC1)C2
|
C18H21N3O3 327.384000 |
VUYFNAULJNANJS-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50113455; PubChem:CID122186788
|
Local ready
Direct docking supported
|
|
E3L046008
BDB046008
|
BDBM50113456
CC(=O)N1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1
|
C16H19N3O3 301.346000 |
CMCZUAADWXQMGN-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50113456; PubChem:CID122186787
|
Local ready
Direct docking supported
|
|
E3L046009
BDB046009
|
BDBM50113457
NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccccc3C(F)(F)F)CC1)C2
|
C22H22F3N3O2 417.431000 |
IIIYUFCWDAEBTQ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50113457; PubChem:CID50943165
|
Local ready
Direct docking supported
|
|
E3L046010
BDB046010
|
BDBM50113458
NC(=O)c1cccc2c1C(=O)N(CCN1CCOCC1)C2
|
C15H19N3O3 289.335000 |
SDTLVPAVHMUAEM-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50113458; PubChem:CID73776798
|
Local ready
Direct docking supported
|
|
E3L046011
BDB046011
|
2-benzyl-3-oxo-1H-isoindole-4-carboxamide
NC(=O)c1cccc2c1C(=O)N(Cc1ccccc1)C2
|
C16H14N2O2 266.300000 |
BDTIOERZNDWXLC-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50113459; PubChem:CID73776794
|
Local ready
Direct docking supported
|
|
E3L046012
BDB046012
|
BDBM50113460
NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccc[nH]3)CC1)C2
|
C19H22N4O2 338.411000 |
RRKFGRBPRSLJIT-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50113460; PubChem:CID73776944
|
Local ready
Direct docking supported
|
|
E3L046013
BDB046013
|
3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide
NC(=O)c1cccc2c1C(=O)N(CC1CCCO1)C2
|
C14H16N2O3 260.293000 |
OZYHJESEJQARLF-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50113461; PubChem:CID122186783
|
Local ready
Direct docking supported
|
|
E3L046014
BDB046014
|
2-(2-Methoxyethyl)-3-oxoisoindoline-4-carboxamide
COCCN1Cc2cccc(C(N)=O)c2C1=O
|
C12H14N2O3 234.255000 |
ZWBARJOHZLFHQL-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50113462; PubChem:CID50943017
|
Local ready
Direct docking supported
|
|
E3L046015
BDB046015
|
Cvt-313
COc1ccc(CNc2nc(N(CCO)CCO)nc3c2ncn3C(C)C)cc1
|
C20H28N6O3 400.483000 |
NQVIIUBWMBHLOZ-UHFFFAOYSA-N | P51948 | Cyclin-H |
BindingDB, PubChem
BindingDB:BDBM50113739; PubChem:CID6918386
|
Local ready
Direct docking supported
|
|
E3L046016
BDB046016
|
[[5-(4-Chlorophenyl)furan-2-yl]methylideneamino]urea
NC(=O)NN=Cc1ccc(-c2ccc(Cl)cc2)o1
|
C12H10ClN3O2 263.684000 |
ANUWWIQYOYPMTQ-UHFFFAOYSA-N | Q9BQA1 | Protein arginine N-methyltransferase 5 |
BindingDB, PubChem
BindingDB:BDBM50114642; PubChem:CID841810
|
Local ready
Direct docking supported
|
|
E3L046017
BDB046017
|
BDBM50117090
O=NC(Cc1ccc(O)c(Br)c1)C(=O)NCCSSCCNC(=O)C(Cc1ccc(O)c(Br)c1)N=O
|
C22H24Br2N4O6S2 664.398000 |
GLBYQIQGWFGGQH-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50117090; PubChem:CID91399389
|
Local ready
Direct docking supported
|
|
E3L046018
BDB046018
|
PF-06471553
COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCC5)n4)cc3C2)c1
|
C23H25N5O4S 467.551000 |
GRXCLNMCJWKTAT-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50117665; PubChem:CID122189255
|
Local ready
Direct docking supported
|
|
E3L046019
BDB046019
|
BDBM50118591
COc1ccc(C2=NOC(C(=O)O)C2)cc1
|
C11H11NO4 221.212000 |
HSCXSJZYFWHROH-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM50118591; PubChem:CID2978440
|
Local ready
Direct docking supported
|
|
E3L046020
BDB046020
|
BDBM50120235
O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1cccc(-c2ccccc2)c1
|
C24H23N3O4S 449.532000 |
RJHWZPBAYUDHTP-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50120235; PubChem:CID44337990
|
Local ready
Direct docking supported
|