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BDBM50444030

E3L056460
Internal ID: BDB056460
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056460/BDB056460.sdf
Basic Properties
Compound ID
E3L056460
Internal ID
BDB056460
Molecular formula
C14H17N3O3
Molecular weight
275.308000
Exact mass
275.126991
XLogP
0.3527
TPSA
95.0800
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
20 / 2
Activity summary
IC50 unknown 1980.00000000 nM
1 activity record(s) imported
InChIKey
RMEVHSQZUSDSOV-VIFPVBQESA-N
SMILES
C[C@@H](CO)NC(=O)CCc1nc2ccccc2c(=O)[nH]1
Aliases
BDBM50444030 (preferred) N-[(2S)-1-hydroxypropan-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide (source_name) BDBM50444030 (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:BDBM50444030 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50444030 Open - 10.1021/jm401394u PMID: 24188023
PubChem CID136264437 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](CO)NC(=O)CCc1nc2ccccc2c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056460/BDB056460.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056460/BDB056460.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056460/BDB056460.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056460/BDB056460.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056460/BDB056460.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50444030 IC50 1980 nM Low DOI: 10.1021/jm401394u
PMID: 24188023 		1