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BDBM655728

E3L032957
Internal ID: BDB032957
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032957/BDB032957.sdf
Basic Properties
Compound ID
E3L032957
Internal ID
BDB032957
Molecular formula
C24H30N4O
Molecular weight
390.531000
Exact mass
390.241962
XLogP
3.6610
TPSA
52.2300
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
Kd < 20000.00000000 nM
1 activity record(s) imported
InChIKey
WQZODYNNOJJDLH-UHFFFAOYSA-N
SMILES
CN(CCc1ccccc1)C1CCCN(C(=O)CCc2nc3ccccc3[nH]2)C1
Aliases
BDBM655728 (preferred) 1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-methyl-N-(2-phenylethyl)-3-piperidinamine (source_name) BDBM655728 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM655728 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655728 Open - 10.7270/Q22N56JB
PubChem CID45188397 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCc1ccccc1)C1CCCN(C(=O)CCc2nc3ccccc3[nH]2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032957/BDB032957.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032957/BDB032957.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032957/BDB032957.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032957/BDB032957.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032957/BDB032957.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655728 Kd <20000 nM Uncertain DOI: 10.7270/Q22N56JB 1