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BDBM103555

E3L004398
Internal ID: BDB004398
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB004398/BDB004398.sdf
Basic Properties
Compound ID
E3L004398
Internal ID
BDB004398
Molecular formula
C18H18N4O2
Molecular weight
322.368000
Exact mass
322.142976
XLogP
2.1281
TPSA
87.7400
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 880.00000000 nM
3 activity record(s) imported
InChIKey
HWTVYWVFOWWESR-GFCCVEGCSA-N
SMILES
C[C@@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccn1
Aliases
BDBM103555 (preferred) 3-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)-N-[(1r)-1-(Pyridin-2-Yl)ethyl]propanamide (source_name) BDBM103555 (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:BDBM103555 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM103555 Open - 10.1021/cb4002014; 10.1021/jm401394u PMID: 23742272; 24188023
PubChem CID135566762 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004398/BDB004398.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004398/BDB004398.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004398/BDB004398.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004398/BDB004398.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004398/BDB004398.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM103555 IC50 900 nM Moderate DOI: 10.1021/jm401394u
PMID: 24188023 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM103555 IC50 880 nM Moderate DOI: 10.1021/jm401394u
PMID: 24188023 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM103555 IC50 900 nM Moderate DOI: 10.1021/cb4002014
PMID: 23742272 		1