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BDBM627001

E3L031215
Internal ID: BDB031215
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031215/BDB031215.sdf
Basic Properties
Compound ID
E3L031215
Internal ID
BDB031215
Molecular formula
C23H15N5O
Molecular weight
377.407000
Exact mass
377.127660
XLogP
4.4103
TPSA
79.3600
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
29 / 6
Activity summary
Kd unknown 27.00000000 nM
2 activity record(s) imported
InChIKey
WXWMKAXAGZAKMA-UHFFFAOYSA-N
SMILES
O=c1[nH]c2ccc(-n3c(-c4ccnc5ccccc45)nc4ccccc43)cc2[nH]1
Aliases
BDBM627001 (preferred) 5-(2-Quinolin-4-ylbenzimidazol-1-yl)-1,3-dihydrobenzimidazol-2-one (source_name) BDBM627001 (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:BDBM627001 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627001 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627001 Open - 10.7270/Q2HD80T6
PubChem CID137532114 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2ccc(-n3c(-c4ccnc5ccccc45)nc4ccccc43)cc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031215/BDB031215.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031215/BDB031215.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031215/BDB031215.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031215/BDB031215.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031215/BDB031215.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627001 Kd 27 nM High DOI: 10.7270/Q2HD80T6 2 source records