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BDBM50060743 CHEMBL3394703

SMILES: COc1cc2CCN3C(=O)C4C(C5c6ccccc6C4c4ccccc54)C3(O)c2cc1OC

InChI Key: InChIKey=YXJBDGXZWVSZSH-UHFFFAOYSA-N

Data: 1 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 1 hit for monomerid = 50060743   
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
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50060743
PNG
(CHEMBL3394703)
Show SMILES COc1cc2CCN3C(=O)C4C(C5c6ccccc6C4c4ccccc54)C3(O)c2cc1OC |TLB:26:11:18.13:25.20,17:18:25.20:11.10,24:25:18.13:11.10,THB:8:10:18.13:25.20,14:13:25.20:11.10,21:20:18.13:11.10,(-9.33,-2.12,;-8.6,-1.13,;-7.07,-1.29,;-6.45,-2.7,;-4.91,-2.87,;-4.29,-4.28,;-2.76,-4.44,;-1.85,-3.21,;-.32,-3.05,;.5,-3.96,;,-1.54,;-1.33,-.77,;-1.33,.77,;-1.33,-.77,;-2.67,-1.54,;-2.67,-3.08,;-1.33,-3.85,;,-3.08,;,-1.54,;1.33,-.77,;1.33,.77,;2.67,1.54,;2.67,3.08,;1.33,3.85,;,3.08,;,1.54,;-2.48,-1.8,;-2.85,-.63,;-4.01,-1.62,;-4.63,-.21,;-6.16,-.05,;-6.78,1.36,;-6.05,2.36,)|
Show InChI InChI=1S/C28H25NO4/c1-32-21-13-15-11-12-29-27(30)25-23-16-7-3-5-9-18(16)24(19-10-6-4-8-17(19)23)26(25)28(29,31)20(15)14-22(21)33-2/h3-10,13-14,23-26,31H,11-12H2,1-2H3
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Article
PubMed
n/an/a 1.64E+3n/an/an/an/an/an/a



Pondicherry University

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin) in presence of NAD+ by homogenous fluorescence plate assay

Bioorg Med Chem 23: 488-98 (2015)


Article DOI: 10.1016/j.bmc.2014.12.017
BindingDB Entry DOI: 10.7270/Q2BV7J9N
More data for this
Ligand-Target Pair