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BDBM435439

E3L018123
Internal ID: BDB018123
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB018123/BDB018123.sdf
Basic Properties
Compound ID
E3L018123
Internal ID
BDB018123
Molecular formula
C27H28FN3O5
Molecular weight
493.535000
Exact mass
493.201299
XLogP
3.7590
TPSA
120.4300
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 170.00000000 nM
1 activity record(s) imported
InChIKey
MKFFPXHRRSVHGY-HNNXBMFYSA-N
SMILES
Cc1cc(F)cc2c(=O)[nH]c(C[C@H](C)CC(=O)N3CCC(C(=O)c4cccc(C(=O)O)c4)CC3)nc12
Aliases
BDBM435439 (preferred) 3-[1-[(3S)-4-(6-fluoro-8-methyl-4-oxo-3H-quinazolin-2-yl)-3-methylbutanoyl]piperidine-4-carbonyl]benzoic acid (source_name) BDBM435439 (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:BDBM435439 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM435439 Open - 10.7270/Q2J968R4
PubChem CID137239822 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(F)cc2c(=O)[nH]c(C[C@H](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/BDB018123/BDB018123.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018123/BDB018123.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018123/BDB018123.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018123/BDB018123.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018123/BDB018123.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM435439 IC50 170 nM Moderate DOI: 10.7270/Q2J968R4 1