< Back to small molecule database

BDBM150055

E3L006668
Internal ID: BDB006668
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006668/BDB006668.sdf
Basic Properties
Compound ID
E3L006668
Internal ID
BDB006668
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 1200.00000000 nM
1 activity record(s) imported
InChIKey
KBQLHGZSZFKGCG-UHFFFAOYSA-N
SMILES
CCn1nc2c(c1C)C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O
Aliases
BDBM150055 (preferred) 4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-ethyl-3-methyl-4,5-dihydropyrrolo-[3,4-c]pyrazol-6(2H)-one (source_name) BDBM150055 (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:BDBM150055 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150055 Open - 10.7270/Q2NK3CRX
PubChem CID86292583 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1nc2c(c1C)C(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/BDB006668/BDB006668.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006668/BDB006668.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006668/BDB006668.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006668/BDB006668.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006668/BDB006668.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150055 IC50 1200 nM Low DOI: 10.7270/Q2NK3CRX 1