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BDBM435436

E3L018121
Internal ID: BDB018121
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB018121/BDB018121.sdf
Basic Properties
Compound ID
E3L018121
Internal ID
BDB018121
Molecular formula
C27H29N3O5
Molecular weight
475.545000
Exact mass
475.210721
XLogP
3.6199
TPSA
120.4300
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 310.00000000 nM
1 activity record(s) imported
InChIKey
BCSYLIBZTSVMJI-MRXNPFEDSA-N
SMILES
Cc1cccc2c(=O)[nH]c(C[C@@H](C)CC(=O)N3CCC(C(=O)c4cccc(C(=O)O)c4)CC3)nc12
Aliases
BDBM435436 (preferred) 3-[1-[(3R)-3-methyl-4-(8-methyl-4-oxo-3H-quinazolin-2-yl)butanoyl]piperidine-4-carbonyl]benzoic acid (source_name) BDBM435436 (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:BDBM435436 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM435436 Open - 10.7270/Q2J968R4
PubChem CID137239844 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc2c(=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/BDB018121/BDB018121.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018121/BDB018121.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018121/BDB018121.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018121/BDB018121.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018121/BDB018121.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM435436 IC50 310 nM Moderate DOI: 10.7270/Q2J968R4 1