| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L043441
BDB043441
|
BDBM50006856
Nc1nc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)C(F)(F)C(=O)NCCN2CCOCC2)cs1
|
C36H52F2N8O8S2 826.990000 |
VALJKRUIJYUEIF-DTXPUJKBSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50006856
|
Local ready
Direct docking supported
|
|
E3L043442
BDB043442
|
BDBM50006857
Nc1nc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CC(=O)NCCN(CCO)CCO)cs1
|
C36H58N8O9S2 811.041000 |
XSBBDWMFZSROFA-YDPTYEFTSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50006857
|
Local ready
Direct docking supported
|
|
E3L043443
BDB043443
|
BDBM50006858
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
|
C33H52N6O7S 676.881000 |
ZJDRDAKKIABCDV-STVCLKQXSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50006858; PubChem:CID15659179
|
Local ready
Direct docking supported
|
|
E3L043444
BDB043444
|
BDBM50006859
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)N1CCOCC1
|
C34H52N6O7S2 720.959000 |
DFJFFIIAHYRMCJ-STVCLKQXSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50006859
|
Local ready
Direct docking supported
|
|
E3L043445
BDB043445
|
BDBM50006860
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NP(=O)(OC(C)C)OC(C)C
|
C35H58N5O7PS 723.918000 |
IKQAPARFDOBBMW-QEUNAIBPSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50006860
|
Local ready
Direct docking supported
|
|
E3L043446
BDB043446
|
BDBM50006861
Nc1nc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CC(=O)NCCN2CCOCC2)cs1
|
C36H56N8O8S2 793.026000 |
LYVZSVCULJMKJF-YDPTYEFTSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50006861
|
Local ready
Direct docking supported
|
|
E3L043447
BDB043447
|
BDBM50006862
CC[C@@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
|
C32H51N7O7S2 709.936000 |
HTYAXNZNPVQRQT-JCXJWVNZSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50006862
|
Local ready
Direct docking supported
|
|
E3L043448
BDB043448
|
BDBM50006864
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
|
C34H53N5O6S 659.894000 |
MNCJMPPTISDLKZ-MYHRABSESA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50006864; PubChem:CID44320331
|
Local ready
Direct docking supported
|
|
E3L043449
BDB043449
|
BDBM50006930
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(N)=O
|
C67H81N11O23S 1440.506000 |
WHORBCNXCLZUFL-HDFZMCSMSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB
BindingDB:BDBM50006930
|
Local ready
Direct docking supported
|
|
E3L043450
BDB043450
|
BDBM50006931
COc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
|
C24H22N2O6S2 498.582000 |
XLLVCULLOGKYOO-UHFFFAOYSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM50006931; PubChem:CID1073725
|
Local ready
Direct docking supported
|
|
E3L043451
BDB043451
|
BDBM50006932
COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
|
C28H26N2O10S2 614.654000 |
KWSIQJUNYMMCTB-UHFFFAOYSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM50006932; PubChem:CID73330369
|
Local ready
Direct docking supported
|
|
E3L043452
BDB043452
|
Keap1-Nrf2 probe
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
|
C48H72N10O19 1093.155000 |
UULDEJYFSBSBCA-PRDVVYQQSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM50006933; PubChem:CID76333050
|
Local ready
Direct docking supported
|
|
E3L043453
BDB043453
|
BDBM50007191
O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
|
C26H22N8O8 574.510000 |
UMSGZRMQPSIHHW-BNIPGBBVSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50007191; PubChem:CID89519195
|
Local ready
Direct docking supported
|
|
E3L043454
BDB043454
|
BDBM50007192
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
|
C26H21FN8O8 592.500000 |
ZTILXVUHIIMORJ-GXVXDJONSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50007192; PubChem:CID71543402
|
Local ready
Direct docking supported
|
|
E3L043455
BDB043455
|
BDBM50007582
Cc1cc(NCCc2ccc(O)cc2)c2nncn2n1
|
C14H15N5O 269.308000 |
IRYZTIMDNVDWKI-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50007582; PubChem:CID86276157
|
Local ready
Direct docking supported
|
|
E3L043456
BDB043456
|
IWR-1-endo
O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
|
C25H19N3O3 409.445000 |
ZGSXEXBYLJIOGF-ALFLXDJESA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50007583; PubChem:CID44483163
|
Local ready
Direct docking supported
|
|
E3L043457
BDB043457
|
BDBM50007638
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
|
C27H31Cl2NO6S 568.519000 |
ZTMSSDQFJNEUNG-WMMXXEOUSA-N | O15151, Q00987 | E3 ubiquitin-protein ligase Mdm2, Protein Mdm4 |
BindingDB, PubChem
BindingDB:BDBM50007638; PubChem:CID71544420
|
Local ready
Direct docking supported
|
|
E3L043458
BDB043458
|
BDBM50007639
CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
|
C26H31Cl2NO6S 556.508000 |
UQONPZNBMIQADI-XWVZOOPGSA-N | Q00987 | E3 ubiquitin-protein ligase Mdm2 |
BindingDB, PubChem
BindingDB:BDBM50007639; PubChem:CID73386674
|
Local ready
Direct docking supported
|
|
E3L043459
BDB043459
|
BDBM50007640
CC[C@@H](CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
|
C26H30Cl2N2O6S 569.507000 |
KMAGOCXNUIXUMN-CLOIUZTFSA-N | Q00987 | E3 ubiquitin-protein ligase Mdm2 |
BindingDB, PubChem
BindingDB:BDBM50007640; PubChem:CID89490679
|
Local ready
Direct docking supported
|
|
E3L043460
BDB043460
|
BDBM50007641
CC[C@@H](CN(c1ccccc1)S(=O)(=O)C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
|
C31H32Cl2N2O6S 631.578000 |
WHKURRVXYSXLCV-JYLYBSOGSA-N | Q00987 | E3 ubiquitin-protein ligase Mdm2 |
BindingDB, PubChem
BindingDB:BDBM50007641; PubChem:CID89478355
|
Local ready
Direct docking supported
|