| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L048201
BDB048201
|
BDBM50195782
COCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
|
C27H46N6O4 518.703000 |
ISBMTDVOSWIALV-RTWAWAEBSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50195782; PubChem:CID25242438
|
Local ready
Direct docking supported
|
|
E3L048202
BDB048202
|
BDBM50195783
COC(=O)[C@H]1CNC[C@@H](N(CC(C)C)C(=O)c2cnc(C(C)(C)C)nc2NCc2ccco2)C1
|
C25H37N5O4 471.602000 |
XWKPQIHEQDPCKK-MSOLQXFVSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50195783; PubChem:CID59625306
|
Local ready
Direct docking supported
|
|
E3L048203
BDB048203
|
BDBM50195784
CCCCCCc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
|
C29H49N5O3 515.743000 |
MVIGGJLXXAWWJX-PKTZIBPZSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50195784; PubChem:CID58355353
|
Local ready
Direct docking supported
|
|
E3L048204
BDB048204
|
BDBM50195785
COCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(N)=O)C1
|
C23H40N6O3 448.612000 |
UDGOQNBHRYYFSR-SJORKVTESA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50195785; PubChem:CID59625209
|
Local ready
Direct docking supported
|
|
E3L048205
BDB048205
|
BDBM50195786
COCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)OC)C1
|
C24H41N5O4 463.623000 |
NRMWBVITDRMGMC-MSOLQXFVSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50195786; PubChem:CID59625307
|
Local ready
Direct docking supported
|
|
E3L048206
BDB048206
|
BDBM50195787
COC(=O)[C@@H]1CNC[C@@H](N(CC(C)C)C(=O)c2cnc(C(C)(C)C)nc2NCc2ccco2)C1
|
C25H37N5O4 471.602000 |
XWKPQIHEQDPCKK-ROUUACIJSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50195787; PubChem:CID59625336
|
Local ready
Direct docking supported
|
|
E3L048207
BDB048207
|
BDBM50195788
CC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)[C@H]1CCCNC1
|
C23H35N5O2 413.566000 |
RRLGPXVRIYOXIU-KRWDZBQOSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50195788; PubChem:CID59625584
|
Local ready
Direct docking supported
|
|
E3L048208
BDB048208
|
BDBM50196245
CCCc1c(OCCCn2ccc3cc(OCC(=O)O)ccc32)ccc2cc(C(=O)c3ccccc3)ccc12
|
C33H31NO5 521.613000 |
CIJITCGUOBZSCP-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50196245; PubChem:CID16090857
|
Local ready
Direct docking supported
|
|
E3L048209
BDB048209
|
BDBM50196246
CCCc1c(OCCCn2ccc3cc(OC(C)(C)C(=O)O)ccc32)ccc2cc(C(=O)c3ccccc3)ccc12
|
C35H35NO5 549.667000 |
ULGQLBCXKKYQAT-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50196246; PubChem:CID16090879
|
Local ready
Direct docking supported
|
|
E3L048210
BDB048210
|
BDBM50196247
CCCc1c(OCCCn2ccc3ccc(OCC(=O)O)cc32)ccc2cc(C(=O)c3ccccc3)ccc12
|
C33H31NO5 521.613000 |
LMQQXPXUKQKPET-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50196247; PubChem:CID16090878
|
Local ready
Direct docking supported
|
|
E3L048211
BDB048211
|
BDBM50196248
CCCc1c(OCCCn2ccc3ccc(OC(C)(C)C(=O)O)cc32)ccc2cc(C(=O)c3ccccc3)ccc12
|
C35H35NO5 549.667000 |
HQIHXWNBZYLGKO-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50196248; PubChem:CID16090859
|
Local ready
Direct docking supported
|
|
E3L048212
BDB048212
|
BDBM50196249
CCCc1c(OCCCn2ccc3c(OCC(=O)O)cccc32)ccc2cc(C(=O)c3ccccc3)ccc12
|
C33H31NO5 521.613000 |
DVJYRKXWTZVZBV-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50196249; PubChem:CID11386857
|
Local ready
Direct docking supported
|
|
E3L048213
BDB048213
|
BDBM50196250
CCCc1c(OCCCn2ccc3c(OC(C)(C)C(=O)O)cccc32)ccc2cc(C(=O)c3ccccc3)ccc12
|
C35H35NO5 549.667000 |
PTLLEIWUBIYUFA-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50196250; PubChem:CID16090858
|
Local ready
Direct docking supported
|
|
E3L048214
BDB048214
|
BDBM50196392
CC(CO)N=C(N)c1c(Nc2ccc(Nc3ccccc3)cc2)s[nH]c1=O
|
C19H21N5O2S 383.477000 |
WHWRHSZXRYNDDO-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50196392; PubChem:CID25167109
|
Local ready
Direct docking supported
|
|
E3L048215
BDB048215
|
Succinylacetone
CC(=O)CC(=O)CCC(=O)O
|
C7H10O4 158.153000 |
WYEPBHZLDUPIOD-UHFFFAOYSA-N | P41229 | Lysine-specific demethylase 5C |
BindingDB, PubChem
BindingDB:BDBM50197063; PubChem:CID5312
|
Local ready
Direct docking supported
|
|
E3L048216
BDB048216
|
BDBM50197582
Cc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)c(Br)s1
|
C21H14BrN3O2S 452.333000 |
IYTKICULFNOBMF-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50197582; PubChem:CID44440326
|
Local ready
Direct docking supported
|
|
E3L048217
BDB048217
|
BDBM50197583
CC(C)(C)S(=O)(=O)Cc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1
|
C25H23N3O4S2 493.610000 |
BIHFJBJRYKIFEA-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50197583; PubChem:CID44440366
|
Local ready
Direct docking supported
|
|
E3L048218
BDB048218
|
BDBM50197584
CCNC(=O)NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1
|
C24H21N5O3S 459.531000 |
LTLKWTKZXNWTSO-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50197584; PubChem:CID44440351
|
Local ready
Direct docking supported
|
|
E3L048219
BDB048219
|
Cep-6800
NCc1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
|
C18H15N3O2 305.337000 |
SDXBGOVSVBZDFL-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50197585; PubChem:CID9948440
|
Local ready
Direct docking supported
|
|
E3L048220
BDB048220
|
BDBM50197586
CC(=O)Nc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1
|
C22H16N4O3S 416.462000 |
DRTGCWJSZYFKKE-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50197586; PubChem:CID44440355
|
Local ready
Direct docking supported
|