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BDBM627089

E3L031301
Internal ID: BDB031301
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031301/BDB031301.sdf
Basic Properties
Compound ID
E3L031301
Internal ID
BDB031301
Molecular formula
C16H14N4O2
Molecular weight
294.314000
Exact mass
294.111676
XLogP
1.8442
TPSA
81.8500
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
22 / 4
Activity summary
Kd unknown 9.00000000 nM
4 activity record(s) imported
InChIKey
CKEBXIRYZKROIF-UHFFFAOYSA-N
SMILES
O=C(c1cnc2[nH]c(=O)[nH]c2c1)N1CCCc2ccccc21
Aliases
BDBM627089 (preferred) 6-(3,4-dihydro-2H-quinoline-1-carbonyl)-1,3-dihydroimidazo[4,5-b]pyridin-2-one (source_name) BDBM627089 (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:BDBM627089 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627089 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627089 Open - 10.7270/Q2HD80T6
PubChem CID137525587 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cnc2[nH]c(=O)[nH]c2c1)N1CCCc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031301/BDB031301.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031301/BDB031301.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031301/BDB031301.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031301/BDB031301.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031301/BDB031301.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627089 Kd 20 nM High DOI: 10.7270/Q2HD80T6 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627089 Kd 9 nM Very high DOI: 10.7270/Q2HD80T6 2 source records