< Back to small molecule database

BDBM150056

E3L006669
Internal ID: BDB006669
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006669/BDB006669.sdf
Basic Properties
Compound ID
E3L006669
Internal ID
BDB006669
Molecular formula
C22H21ClN6O
Molecular weight
420.904000
Exact mass
420.146537
XLogP
4.2742
TPSA
68.3200
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 15000.00000000 nM
1 activity record(s) imported
InChIKey
WIFZFGUMQICZOO-UHFFFAOYSA-N
SMILES
CCn1nc(C)c2c1C(=O)N(c1cc(C)c3nnc(C)n3c1)C2c1ccc(Cl)cc1
Aliases
BDBM150056 (preferred) 4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-ethyl-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one (source_name) BDBM150056 (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:BDBM150056 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150056 Open - 10.7270/Q2NK3CRX
PubChem CID86292585 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1nc(C)c2c1C(=O)N(c1cc(C)c3nnc(C)n3c1)C2c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006669/BDB006669.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006669/BDB006669.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006669/BDB006669.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006669/BDB006669.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006669/BDB006669.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150056 IC50 15000 nM Low DOI: 10.7270/Q2NK3CRX 1