< Back to small molecule database

BDBM749289

E3L039259
Internal ID: BDB039259
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB039259/BDB039259.sdf
Basic Properties
Compound ID
E3L039259
Internal ID
BDB039259
Molecular formula
C23H30ClN7O4S
Molecular weight
536.058000
Exact mass
535.176851
XLogP
2.3535
TPSA
105.8000
HBA / HBD
7 / 0
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
XUNCTBHWGTYMCA-MRXNPFEDSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc(N4CCN(S(C)(=O)=O)CC4)n3[C@H](C)Cn3cc(Cl)cn3)c2C1
Aliases
BDBM749289 (preferred) methyl 3-[(2R)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(4-methylsulfonylpiperazin-1-yl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate (source_name) BDBM749289 (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:BDBM749289 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM749289 Open - 10.7270/Q25D8XFB
PubChem CID155133178 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCc2ccc3c(nc(N4CCN(S(C)(=O)=O)CC4)n3[C@H](C)Cn3cc(Cl)cn3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039259/BDB039259.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039259/BDB039259.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039259/BDB039259.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039259/BDB039259.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039259/BDB039259.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM749289 IC50 550 nM Moderate DOI: 10.7270/Q25D8XFB 1