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BDBM435400

E3L018090
Internal ID: BDB018090
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB018090/BDB018090.sdf
Basic Properties
Compound ID
E3L018090
Internal ID
BDB018090
Molecular formula
C25H31N5O3
Molecular weight
449.555000
Exact mass
449.242690
XLogP
2.9829
TPSA
100.9500
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
TXRJABUPPZKCNT-GOSISDBHSA-N
SMILES
CC(C)[C@@H](CC(=O)N1CCC(C(=O)c2cnn(C)c2)CC1)Cc1nc2ccccc2c(=O)[nH]1
Aliases
BDBM435400 (preferred) 2-[(2R)-4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxo-2-propan-2-ylbutyl]-3H-quinazolin-4-one (source_name) BDBM435400 (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:BDBM435400 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM435400 Open - 10.7270/Q2J968R4
PubChem CID137239814 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@@H](CC(=O)N1CCC(C(=O)c2cnn(C)c2)CC1)Cc1nc2ccccc2c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018090/BDB018090.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018090/BDB018090.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018090/BDB018090.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018090/BDB018090.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018090/BDB018090.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM435400 IC50 >30000 nM Low DOI: 10.7270/Q2J968R4 1