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BDBM435435

E3L018120
Internal ID: BDB018120
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB018120/BDB018120.sdf
Basic Properties
Compound ID
E3L018120
Internal ID
BDB018120
Molecular formula
C28H31N3O5
Molecular weight
489.572000
Exact mass
489.226371
XLogP
3.7083
TPSA
109.4300
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 790.00000000 nM
1 activity record(s) imported
InChIKey
MOMSZDNLTDTPMD-KRWDZBQOSA-N
SMILES
COC(=O)c1cccc(C(=O)C2CCN(C(=O)C[C@@H](C)Cc3nc4c(C)cccc4c(=O)[nH]3)CC2)c1
Aliases
BDBM435435 (preferred) methyl 3-[1-[(3S)-3-methyl-4-(8-methyl-4-oxo-3H-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]benzoate (source_name) BDBM435435 (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:BDBM435435 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM435435 Open - 10.7270/Q2J968R4
PubChem CID137239823 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cccc(C(=O)C2CCN(C(=O)C[C@@H](C)Cc3nc4c(C)cccc4c(=O)[nH]3)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018120/BDB018120.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018120/BDB018120.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018120/BDB018120.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018120/BDB018120.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018120/BDB018120.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM435435 IC50 790 nM Moderate DOI: 10.7270/Q2J968R4 1