< Back to small molecule database

BDBM380649

E3L016805
Internal ID: BDB016805
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016805/BDB016805.sdf
Basic Properties
Compound ID
E3L016805
Internal ID
BDB016805
Molecular formula
C29H26ClN5O3
Molecular weight
528.012000
Exact mass
527.172417
XLogP
6.6958
TPSA
86.2800
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
38 / 6
Activity summary
IC50 > 37000.00000000 nM
1 activity record(s) imported
InChIKey
RWRYTMPXTGYISG-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(C)c4onc(C)c4c2)C3=O)cn1
Aliases
BDBM380649 (preferred) 6-(4-chlorophenyl)-5-(3,7-dimethylbenzo[d]isoxazol-5-yl)-1-isopropyl-2-(6-methoxypyridin-3-yl)-5,6-dihydropyrrolo[3,4-d]imidazol-4(1H)-one (source_name) BDBM380649 (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:BDBM380649 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380649 Open - 10.7270/Q2TM7DFQ
PubChem CID86567570 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(C)c4onc(C)c4c2)C3=O)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016805/BDB016805.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016805/BDB016805.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016805/BDB016805.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016805/BDB016805.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016805/BDB016805.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380649 IC50 >37000 nM Low DOI: 10.7270/Q2TM7DFQ 1