< Back to small molecule database

BDBM150077

E3L006687
Internal ID: BDB006687
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006687/BDB006687.sdf
Basic Properties
Compound ID
E3L006687
Internal ID
BDB006687
Molecular formula
C23H21ClN6O2
Molecular weight
448.914000
Exact mass
448.141452
XLogP
3.8256
TPSA
77.5500
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
32 / 6
Activity summary
IC50 > 37000.00000000 nM
1 activity record(s) imported
InChIKey
LHEGCVROQQOOOL-UHFFFAOYSA-N
SMILES
Cc1nn(C2COC2)c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O
Aliases
BDBM150077 (preferred) 4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-1-(oxetan-3-yl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one (source_name) BDBM150077 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM150077 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150077 Open - 10.7270/Q2NK3CRX
PubChem CID91826338 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C2COC2)c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006687/BDB006687.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006687/BDB006687.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006687/BDB006687.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006687/BDB006687.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006687/BDB006687.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150077 IC50 >37000 nM Low DOI: 10.7270/Q2NK3CRX 1