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c-Veliparib

E3L008505
Internal ID: BDB008505
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008505/BDB008505.sdf
Basic Properties
Compound ID
E3L008505
Internal ID
BDB008505
Molecular formula
C16H23N5O
Molecular weight
301.394000
Exact mass
301.190260
XLogP
1.3216
TPSA
101.0300
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 8.40000000 nM
1 activity record(s) imported
InChIKey
TVLFDCSHZXJBOS-MRXNPFEDSA-N
SMILES
C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1CCCN
Aliases
BDBM209933 (preferred) c-Veliparib (source_name) BDBM209933 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM209933 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM209933 Open - 10.1016/j.chembiol.2016.10.011 PMID: 27866910
PubChem CID124081215 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1CCCN keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008505/BDB008505.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008505/BDB008505.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008505/BDB008505.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008505/BDB008505.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008505/BDB008505.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM209933 IC50 8.4 nM Very high DOI: 10.1016/j.chembiol.2016.10.011
PMID: 27866910 		1