| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L054521
BDB054521
|
BDBM50380592
COc1ccc(-n2c(SCc3nc(-c4ccc(C)cc4)no3)nnc2-c2ccncc2)cc1
|
C24H20N6O2S 456.531000 |
KRIKILRRJCIWNB-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50380592; PubChem:CID16013152
|
Local ready
Direct docking supported
|
|
E3L054522
BDB054522
|
BDBM50380595
COc1ccc(-n2c(C)nnc2SCc2nc(-c3ccc(OC)c(OC)c3)no2)cc1
|
C21H21N5O4S 439.497000 |
HQPRJYQZDYZZOA-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50380595; PubChem:CID16013186
|
Local ready
Direct docking supported
|
|
E3L054523
BDB054523
|
I-Bet151
COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n([C@H](C)c3ccccn3)c12
|
C23H21N5O3 415.453000 |
VUVUVNZRUGEAHB-CYBMUJFWSA-N | Q92793 | CREB-binding protein |
BindingDB, PubChem
BindingDB:BDBM50380682; PubChem:CID52912189
|
Local ready
Direct docking supported
|
|
E3L054524
BDB054524
|
BDBM50380976
CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Cl
|
C24H24ClF2N3O3 475.923000 |
XYWQJJVDYDCQKB-KOSHJBKYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50380976; PubChem:CID46932512
|
Local ready
Direct docking supported
|
|
E3L054525
BDB054525
|
BDBM50380977
CC(=O)NCCc1cc(F)ccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Br
|
C24H23BrF3N3O3 538.364000 |
WPTSXGNZZOZOLL-KOSHJBKYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50380977; PubChem:CID58083358
|
Local ready
Direct docking supported
|
|
E3L054526
BDB054526
|
BDBM50380978
O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1cc(-c2c(Cl)cccc2Cl)on1
|
C20H16Cl2F2N2O2 425.262000 |
FAYUIOXPYLILNE-ODXCJYRJSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50380978; PubChem:CID46932237
|
Local ready
Direct docking supported
|
|
E3L054527
BDB054527
|
BDBM50380979
O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1onc(-c2cccc3ccccc23)c1Br
|
C24H19BrF2N2O2 485.328000 |
YRFOMLDHCYGMMU-KOSHJBKYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50380979; PubChem:CID46932138
|
Local ready
Direct docking supported
|
|
E3L054528
BDB054528
|
BDBM50380980
CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1C(C)O
|
C26H29F2N3O4 485.531000 |
QUOFNJSDYRDJLR-WSXYJJAVSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50380980; PubChem:CID58083331
|
Local ready
Direct docking supported
|
|
E3L054529
BDB054529
|
BDBM50380981
CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)c1Br
|
C24H24BrF2N3O2 504.375000 |
YYTAVUDZQYYPJI-MJGOQNOKSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50380981; PubChem:CID46932514
|
Local ready
Direct docking supported
|
|
E3L054530
BDB054530
|
BDBM50380982
CO[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1noc(-c2ccccc2CCNC(C)=O)c1Br
|
C25H26BrF2N3O3 534.401000 |
CYMWJUNBUBLPTM-CLOONOSVSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50380982; PubChem:CID46932234
|
Local ready
Direct docking supported
|
|
E3L054531
BDB054531
|
BDBM50380983
O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1cc(-c2ccc(F)cc2Br)no1
|
C20H16BrF3N2O2 453.258000 |
CXHZPUIYOWOMEL-VLIAUNLRSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50380983; PubChem:CID46932044
|
Local ready
Direct docking supported
|
|
E3L054532
BDB054532
|
BDBM50380984
O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1cc(-c2c(Cl)cccc2Cl)no1
|
C20H16Cl2F2N2O2 425.262000 |
UPRILTGQBKRVGC-ODXCJYRJSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50380984; PubChem:CID46932045
|
Local ready
Direct docking supported
|
|
E3L054533
BDB054533
|
BDBM50380985
O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1cc(-c2ccc(F)cc2Cl)no1
|
C20H16ClF3N2O2 408.807000 |
LQMJDFXYANXGEK-VLIAUNLRSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50380985; PubChem:CID46932046
|
Local ready
Direct docking supported
|
|
E3L054534
BDB054534
|
BDBM50380986
O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1onc(-c2ccccc2Cl)c1Br
|
C20H16BrClF2N2O2 469.713000 |
KYKXDBASGIWWGF-XCLFUZPHSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50380986; PubChem:CID46932049
|
Local ready
Direct docking supported
|
|
E3L054535
BDB054535
|
BDBM50380987
O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1onc(-c2cccc(Cl)c2Cl)c1Br
|
C20H15BrCl2F2N2O2 504.158000 |
OZFKVMALEJNYGS-ODXCJYRJSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50380987; PubChem:CID46932048
|
Local ready
Direct docking supported
|
|
E3L054536
BDB054536
|
BDBM50380988
Cc1cccc(-c2noc([C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)c2Br)c1C
|
C22H21BrF2N2O2 463.322000 |
QPHJBQDZTCDVEK-ZHRRBRCNSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50380988; PubChem:CID46932136
|
Local ready
Direct docking supported
|
|
E3L054537
BDB054537
|
BDBM50380989
O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1onc(-c2c(Cl)cccc2Cl)c1Br
|
C20H15BrCl2F2N2O2 504.158000 |
BBXHLOWFZRSHFF-GIPWTMENSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50380989; PubChem:CID46932047
|
Local ready
Direct docking supported
|
|
E3L054538
BDB054538
|
BDBM50380990
CC(=O)NCCc1ccccc1-c1noc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Br
|
C24H24BrF2N3O3 520.374000 |
MMQZUVZXVOBUEW-KOSHJBKYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50380990; PubChem:CID46932139
|
Local ready
Direct docking supported
|
|
E3L054539
BDB054539
|
BDBM50380991
CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Br
|
C24H24BrF2N3O3 520.374000 |
SEGYVZKSGPIGLE-KOSHJBKYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50380991; PubChem:CID56963091
|
Local ready
Direct docking supported
|
|
E3L054540
BDB054540
|
BDBM50380992
CC(=O)NCCc1ccccc1-c1cc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)no1
|
C24H25F2N3O3 441.478000 |
PNONWZINZRBQGI-DVECYGJZSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50380992; PubChem:CID46932141
|
Local ready
Direct docking supported
|