BindingDB logo
myBDB logout

BDBM50444027 CHEMBL3092523

SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1

InChI Key: InChIKey=VBHDTUSGPSUCNL-KRWDZBQOSA-N

Data: 2 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50444027   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD3 or PARP3)


(Homo sapiens)
BDBM50444027
PNG
(CHEMBL3092523)
Show SMILES COC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C21H21N3O4/c1-28-21(27)17(13-14-7-3-2-4-8-14)23-19(25)12-11-18-22-16-10-6-5-9-15(16)20(26)24-18/h2-10,17H,11-13H2,1H3,(H,23,25)(H,22,24,26)/t17-/m0/s1
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 2.20E+3n/an/an/an/an/an/a



Ume£ University

Curated by ChEMBL


Assay Description
Inhibition of full length ATRD3 (unknown origin)


J Med Chem 56: 9556-68 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50444027
PNG
(CHEMBL3092523)
Show SMILES COC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C21H21N3O4/c1-28-21(27)17(13-14-7-3-2-4-8-14)23-19(25)12-11-18-22-16-10-6-5-9-15(16)20(26)24-18/h2-10,17H,11-13H2,1H3,(H,23,25)(H,22,24,26)/t17-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 2.50E+3n/an/an/an/an/an/a



Ume£ University

Curated by ChEMBL


Assay Description
Inhibition of catalytic domain of ATRD1 (unknown origin)


J Med Chem 56: 9556-68 (2014)

More data for this
Ligand-Target Pair