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BDBM627103

E3L031313
Internal ID: BDB031313
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031313/BDB031313.sdf
Basic Properties
Compound ID
E3L031313
Internal ID
BDB031313
Molecular formula
C19H19N5O3
Molecular weight
365.393000
Exact mass
365.148789
XLogP
2.2005
TPSA
110.0900
HBA / HBD
3 / 4
Rotatable bonds
2
Heavy atoms / rings
27 / 4
Activity summary
Kd unknown 39.00000000 nM
2 activity record(s) imported
InChIKey
IATKIXZJENFJBA-UHFFFAOYSA-N
SMILES
CNC(=O)c1cccc2c1CCCN2C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
Aliases
BDBM627103 (preferred) 5-N-methyl-1-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,4-dihydro-2H-quinoline-1,5-dicarboxamide (source_name) BDBM627103 (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:BDBM627103 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627103 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627103 Open - 10.7270/Q2HD80T6
PubChem CID137525591 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cccc2c1CCCN2C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031313/BDB031313.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031313/BDB031313.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031313/BDB031313.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031313/BDB031313.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031313/BDB031313.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627103 Kd 39 nM High DOI: 10.7270/Q2HD80T6 2 source records