< Back to small molecule database

BDBM150080

E3L006688
Internal ID: BDB006688
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006688/BDB006688.sdf
Basic Properties
Compound ID
E3L006688
Internal ID
BDB006688
Molecular formula
C23H24ClN5O2
Molecular weight
437.931000
Exact mass
437.161853
XLogP
3.0883
TPSA
63.3700
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 15000.00000000 nM
1 activity record(s) imported
InChIKey
RWLWADJBUXMBKV-UHFFFAOYSA-N
SMILES
Cc1nn(C2CN(C)C2)c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O
Aliases
BDBM150080 (preferred) 4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-3-methyl-1-(1-methylazetidin-3-yl)-4,5-dihydropyrrolo-[3,4-c]pyrazol-6(1H)-one (source_name) BDBM150080 (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:BDBM150080 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150080 Open - 10.7270/Q2NK3CRX
PubChem CID91826341 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C2CN(C)C2)c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006688/BDB006688.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006688/BDB006688.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006688/BDB006688.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006688/BDB006688.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006688/BDB006688.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150080 IC50 15000 nM Low DOI: 10.7270/Q2NK3CRX 1