< Back to small molecule database

BDBM435429

E3L018116
Internal ID: BDB018116
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB018116/BDB018116.sdf
Basic Properties
Compound ID
E3L018116
Internal ID
BDB018116
Molecular formula
C28H31N3O5
Molecular weight
489.572000
Exact mass
489.226371
XLogP
4.0100
TPSA
120.4300
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 1500.00000000 nM
1 activity record(s) imported
InChIKey
ANMLHQJBUZSTOM-UHFFFAOYSA-N
SMILES
Cc1cccc2c(=O)[nH]c(CC(C)(C)CC(=O)N3CCC(C(=O)c4cccc(C(=O)O)c4)CC3)nc12
Aliases
BDBM435429 (preferred) 3-[1-[3,3-dimethyl-4-(8-methyl-4-oxo-3H-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]benzoic acid (source_name) BDBM435429 (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:BDBM435429 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM435429 Open - 10.7270/Q2J968R4
PubChem CID137239848 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc2c(=O)[nH]c(CC(C)(C)CC(=O)N3CCC(C(=O)c4cccc(C(=O)O)c4)CC3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018116/BDB018116.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018116/BDB018116.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018116/BDB018116.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018116/BDB018116.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018116/BDB018116.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM435429 IC50 1500 nM Low DOI: 10.7270/Q2J968R4 1