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BDBM627034

E3L031248
Internal ID: BDB031248
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031248/BDB031248.sdf
Basic Properties
Compound ID
E3L031248
Internal ID
BDB031248
Molecular formula
C15H16N6O
Molecular weight
296.334000
Exact mass
296.138559
XLogP
0.9728
TPSA
80.9100
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
22 / 4
Activity summary
Kd unknown 7.00000000 nM
2 activity record(s) imported
InChIKey
NCTLDQIXXQEMJO-UHFFFAOYSA-N
SMILES
O=c1[nH]c2ccc(N3CCN(c4ccccn4)CC3)nc2[nH]1
Aliases
BDBM627034 (preferred) 5-(4-Pyridin-2-ylpiperazin-1-yl)-1,3-dihydroimidazo[4,5-b]pyridin-2-one (source_name) BDBM627034 (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:BDBM627034 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627034 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627034 Open - 10.7270/Q2HD80T6
PubChem CID137525759 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2ccc(N3CCN(c4ccccn4)CC3)nc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031248/BDB031248.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031248/BDB031248.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031248/BDB031248.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031248/BDB031248.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031248/BDB031248.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627034 Kd 7 nM Very high DOI: 10.7270/Q2HD80T6 2 source records