| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L054261
BDB054261
|
BDBM50368157
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN)C(=O)NCc1cnc(C)nc1N
|
C41H65N9O6 780.028000 |
QFONWDPEYQXZGA-CQHIINNTSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50368157
|
Local ready
Direct docking supported
|
|
E3L054262
BDB054262
|
BDBM50368239
CN1CCC([C@@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
|
C34H50N6O6 638.810000 |
GMHADIRIDUBUJL-HIMXKBDZSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50368239
|
Local ready
Direct docking supported
|
|
E3L054263
BDB054263
|
BDBM50368240
CN1CC[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
|
C34H50N6O6 638.810000 |
GMHADIRIDUBUJL-QZLCNWOESA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50368240
|
Local ready
Direct docking supported
|
|
E3L054264
BDB054264
|
BDBM50368274
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(C)C)C(=O)NCc1ccccn1
|
C51H69N9O7S 952.236000 |
KYCUIZHPGSKLBL-QCCKNLFTSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50368274
|
Local ready
Direct docking supported
|
|
E3L054265
BDB054265
|
BDBM50368275
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)NC(CO)(CO)CO)C(C)C)C(=O)NCc1ccccn1
|
C50H76N10O10 977.218000 |
ZAWLRCAPIHLGNI-JJNNLWIXSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50368275
|
Local ready
Direct docking supported
|
|
E3L054266
BDB054266
|
BDBM50368276
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1cccc[n+]1[O-]
|
C50H75N9O9 946.204000 |
MHPNBIGJFFGISF-JJNNLWIXSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50368276
|
Local ready
Direct docking supported
|
|
E3L054267
BDB054267
|
BDBM50368277
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NC(CO)(CO)CO
|
C48H78N8O11 943.197000 |
CFRMVYLVKVUAHT-MLBYUUQRSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50368277
|
Local ready
Direct docking supported
|
|
E3L054268
BDB054268
|
Ditekiren
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
|
C50H75N9O8 930.205000 |
SASWSEQJAITMKS-JJNNLWIXSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50368278; PubChem:CID5464201
|
Local ready
Direct docking supported
|
|
E3L054269
BDB054269
|
BDBM50368279
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)C(C)C)C(=O)NCc1cccc[n+]1[O-]
|
C52H78N10O13 1051.253000 |
CCCNXEUCKJZZQR-LCRSATMHSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50368279
|
Local ready
Direct docking supported
|
|
E3L054270
BDB054270
|
BDBM50368310
C[C@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NCCN1CCOCC1
|
C34H54F2N6O9S 760.902000 |
DLWUYAIVWSGEIY-JEOCPTAUSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50368310
|
Local ready
Direct docking supported
|
|
E3L054271
BDB054271
|
BDBM50368788
CCOC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)[C@H](C)CC
|
C30H55N3O7 569.784000 |
FTHJSTXANKAZRW-BMRDAKNSSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50368788; PubChem:CID56671625
|
Local ready
Direct docking supported
|
|
E3L054272
BDB054272
|
BDBM50368795
CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)N(C)CC(C)C)[C@H](C)CC
|
C30H58N4O6 570.816000 |
PXEPJAOGMFSTFB-PEADLTECSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50368795
|
Local ready
Direct docking supported
|
|
E3L054273
BDB054273
|
BDBM50368797
CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)CC(=O)O)[C@H](C)CC
|
C30H46N4O7 574.719000 |
MQUMPAUFGWDMOG-PQEAIBHGSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50368797
|
Local ready
Direct docking supported
|
|
E3L054274
BDB054274
|
BDBM50368803
CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C)[C@H](C)CC
|
C35H55N3O6 613.840000 |
VNOUXPJNOOPPJR-RGUWEGDNSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50368803
|
Local ready
Direct docking supported
|
|
E3L054275
BDB054275
|
BDBM50368815
CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1cccc2ccccc12)[C@@H](O)[C@@H](O)CC(C)C)[C@H](C)CC
|
C35H55N3O6 613.840000 |
WAXSLZVOSFYPSX-RGUWEGDNSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50368815
|
Local ready
Direct docking supported
|
|
E3L054276
BDB054276
|
BDBM50368956
CCCC[C@H](OP(=O)(O)CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H](C(=O)NCc1cnc(C)nc1N)[C@@H](C)CC
|
C38H61N6O7P 744.915000 |
KFDDSLXXEXBNTO-NLVSJJSZSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50368956
|
Local ready
Direct docking supported
|
|
E3L054277
BDB054277
|
BDBM50369358
COc1ccc(S(=O)(=O)N(CC(=O)O)c2nnc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
|
C26H24N4O10S2 616.630000 |
XSXFVSYWZDKSFF-UHFFFAOYSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM50369358; PubChem:CID145951631
|
Local ready
Direct docking supported
|
|
E3L054278
BDB054278
|
BDBM50369387
COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ncccc23)cc1
|
C27H25N3O10S2 615.642000 |
QWRFZAZSUNMQDD-UHFFFAOYSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM50369387; PubChem:CID145952907
|
Local ready
Direct docking supported
|
|
E3L054279
BDB054279
|
Keap1-Nrf2-IN-12
COc1ccc(S(=O)(=O)N(CC(=O)O)Cc2ccccc2CN(CC(=O)O)S(=O)(=O)c2ccc(OC)cc2)cc1
|
C26H28N2O10S2 592.648000 |
SFWZWTSGQYFZGB-UHFFFAOYSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM50369473; PubChem:CID145952882
|
Local ready
Direct docking supported
|
|
E3L054280
BDB054280
|
Sepimostat
N=C(N)c1ccc2cc(OC(=O)c3ccc(NC4=NCCN4)cc3)ccc2c1
|
C21H19N5O2 373.416000 |
QMRJOIUGPCVZPH-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50369774; PubChem:CID108041
|
Local ready
Direct docking supported
|