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BDBM435433

E3L018118
Internal ID: BDB018118
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB018118/BDB018118.sdf
Basic Properties
Compound ID
E3L018118
Internal ID
BDB018118
Molecular formula
C29H33N3O5
Molecular weight
503.599000
Exact mass
503.242021
XLogP
4.3184
TPSA
120.4300
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 3500.00000000 nM
1 activity record(s) imported
InChIKey
ZMDXCCGWVIFDMF-UHFFFAOYSA-N
SMILES
Cc1cc(C(=O)C2CCN(C(=O)CC(C)(C)Cc3nc4c(C)cccc4c(=O)[nH]3)CC2)ccc1C(=O)O
Aliases
BDBM435433 (preferred) 4-[1-[3,3-dimethyl-4-(8-methyl-4-oxo-3H-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]-2-methylbenzoic acid (source_name) BDBM435433 (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:BDBM435433 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM435433 Open - 10.7270/Q2J968R4
PubChem CID137239831 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(=O)C2CCN(C(=O)CC(C)(C)Cc3nc4c(C)cccc4c(=O)[nH]3)CC2)ccc1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018118/BDB018118.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018118/BDB018118.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018118/BDB018118.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018118/BDB018118.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018118/BDB018118.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM435433 IC50 3500 nM Low DOI: 10.7270/Q2J968R4 1