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BDBM503561

E3L020915
Internal ID: BDB020915
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB020915/BDB020915.sdf
Basic Properties
Compound ID
E3L020915
Internal ID
BDB020915
Molecular formula
C25H25Cl2N5O3
Molecular weight
514.413000
Exact mass
513.133445
XLogP
3.4035
TPSA
98.4000
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 27.00000000 nM
1 activity record(s) imported
InChIKey
RSFVVMOORBEYQG-UHFFFAOYSA-N
SMILES
O=C(NC1CC1)c1ccc(N2CCN(C(=O)CCc3nc4c(Cl)cccc4c(=O)[nH]3)CC2)c(Cl)c1
Aliases
BDBM503561 (preferred) 3-chloro-4-[4-[3-(8-chloro-4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]-N-cyclopropylbenzamide (source_name) BDBM503561 (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:BDBM503561 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM503561 Open - 10.7270/Q2WS8XB9
PubChem CID137289749 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CC1)c1ccc(N2CCN(C(=O)CCc3nc4c(Cl)cccc4c(=O)[nH]3)CC2)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020915/BDB020915.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020915/BDB020915.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020915/BDB020915.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020915/BDB020915.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020915/BDB020915.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM503561 IC50 27 nM High DOI: 10.7270/Q2WS8XB9 1