| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L052841
BDB052841
|
BDBM50329040
Cc1cccc(Oc2c(C(=O)N3CCNCC3)c3ccccc3n2-c2ccccc2)c1
|
C26H25N3O2 411.505000 |
CFEZUIYKUGSZFS-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50329040; PubChem:CID52942136
|
Local ready
Direct docking supported
|
|
E3L052842
BDB052842
|
BDBM50329041
O=C(c1c(Oc2cccc(F)c2)n(-c2ccccc2)c2ccccc12)N1CCNCC1
|
C25H22FN3O2 415.468000 |
VCQIDXKDIBCRAR-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50329041; PubChem:CID52945778
|
Local ready
Direct docking supported
|
|
E3L052843
BDB052843
|
BDBM50329042
Cc1cccc(C)c1Oc1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccccc1
|
C27H27N3O2 425.532000 |
FSNOEGXMPUTDQI-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50329042; PubChem:CID52944566
|
Local ready
Direct docking supported
|
|
E3L052844
BDB052844
|
BDBM50329043
Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccccc1
|
C26H24FN3O2 429.495000 |
UPSWMWSKHKRVIQ-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50329043; PubChem:CID44160196
|
Local ready
Direct docking supported
|
|
E3L052845
BDB052845
|
BDBM50329044
Cc1cccc(F)c1Oc1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccccc1
|
C26H24FN3O2 429.495000 |
OBVYEGBPRFXGIK-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50329044; PubChem:CID52943342
|
Local ready
Direct docking supported
|
|
E3L052846
BDB052846
|
BDBM50329045
Cc1c(F)cccc1Oc1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccccc1
|
C26H24FN3O2 429.495000 |
YWFVKBKVLSZRFL-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50329045; PubChem:CID52940938
|
Local ready
Direct docking supported
|
|
E3L052847
BDB052847
|
2-Benzyl-1-Phenyl-3-(Piperazin-1-Ylcarbonyl)-1h-Indole
O=C(c1c(Cc2ccccc2)n(-c2ccccc2)c2ccccc12)N1CCNCC1
|
C26H25N3O 395.506000 |
FYDPGAJRQXSCCK-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50329046; PubChem:CID46912134
|
Local ready
Direct docking supported
|
|
E3L052848
BDB052848
|
BDBM50329047
Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccccc1
|
C27H26FN3O 427.523000 |
YACCYGYSITWPFD-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50329047; PubChem:CID44158650
|
Local ready
Direct docking supported
|
|
E3L052849
BDB052849
|
BDBM50329048
O=C(c1c(Cc2c(F)cccc2Cl)n(-c2ccccc2)c2ccccc12)N1CCNCC1
|
C26H23ClFN3O 447.941000 |
FCHVEQKBKCYQNN-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50329048; PubChem:CID44158647
|
Local ready
Direct docking supported
|
|
E3L052850
BDB052850
|
BDBM50329049
CC1CN(C(=O)c2c(Oc3ccccc3)n(-c3ccccc3)c3ccccc23)CCN1
|
C26H25N3O2 411.505000 |
GSIZMJLYFZTHCQ-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50329049; PubChem:CID52947015
|
Local ready
Direct docking supported
|
|
E3L052851
BDB052851
|
BDBM50329050
CC1(C)CN(C(=O)c2c(Oc3ccccc3)n(-c3ccccc3)c3ccccc23)CCN1
|
C27H27N3O2 425.532000 |
WYVWWKFTKSWUPN-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50329050; PubChem:CID52944458
|
Local ready
Direct docking supported
|
|
E3L052852
BDB052852
|
BDBM50329051
O=C(c1c(Oc2ccccc2)n(-c2ccccc2)c2ccccc12)N1CCNCC1Cc1ccccc1
|
C32H29N3O2 487.603000 |
NFNTVHLRWPVORV-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50329051; PubChem:CID52943274
|
Local ready
Direct docking supported
|
|
E3L052853
BDB052853
|
BDBM50329052
O=C(c1c(Oc2ccccc2)n(-c2ccccc2)c2ccccc12)N1CCNC(CO)C1
|
C26H25N3O3 427.504000 |
XETRMXLOEGTCKH-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50329052; PubChem:CID52942013
|
Local ready
Direct docking supported
|
|
E3L052854
BDB052854
|
BDBM50329196
Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C3(N4C[C@@H](C)O[C@@H](C)C4)CC3)ns2)n1
|
C22H26N8OS 450.572000 |
HNGRKZKIRRQEDF-GASCZTMLSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50329196; PubChem:CID52948247
|
Local ready
Direct docking supported
|
|
E3L052855
BDB052855
|
BDBM50329427
NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
|
C15H13N5O 279.303000 |
VOQXQYXTZZHYBF-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50329427; PubChem:CID24809764
|
Local ready
Direct docking supported
|
|
E3L052856
BDB052856
|
BDBM50329518
CN1C(=O)[C@](c2ccccc2)(c2ccc(OC(F)F)cc2)N=C1N
|
C17H15F2N3O2 331.322000 |
KODRKDOVQWYORQ-KRWDZBQOSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50329518; PubChem:CID16113753
|
Local ready
Direct docking supported
|
|
E3L052857
BDB052857
|
BDBM50329543
CC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
|
C20H17F2N3O2 369.371000 |
RIIMHERUTFJZHJ-HXUWFJFHSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50329543; PubChem:CID52942848
|
Local ready
Direct docking supported
|
|
E3L052858
BDB052858
|
BDBM50329545
CCCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
|
C22H21F2N3O2 397.425000 |
GRSRJXGZMHCKBH-JOCHJYFZSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50329545; PubChem:CID52940810
|
Local ready
Direct docking supported
|
|
E3L052859
BDB052859
|
BDBM50329548
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCCCF)c2)N=C1N
|
C23H22F3N3O2 429.442000 |
GABMJOBOOPAAAJ-HSZRJFAPSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50329548; PubChem:CID52948154
|
Local ready
Direct docking supported
|
|
E3L052860
BDB052860
|
BDBM50329549
CC(C)C#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
|
C22H21F2N3O2 397.425000 |
UPNDWOIUFRVACM-JOCHJYFZSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50329549; PubChem:CID52950127
|
Local ready
Direct docking supported
|