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BDBM749057

E3L039027
Internal ID: BDB039027
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB039027/BDB039027.sdf
Basic Properties
Compound ID
E3L039027
Internal ID
BDB039027
Molecular formula
C24H31ClN6O4S
Molecular weight
535.070000
Exact mass
534.181602
XLogP
3.4109
TPSA
102.5600
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
LZVQIGQQDLSCAT-MRXNPFEDSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc(C4CCN(S(C)(=O)=O)CC4)n3[C@H](C)Cn3cc(Cl)cn3)c2C1
Aliases
BDBM749057 (preferred) methyl 3-[(2R)-1-(4-chloropyrazol-1-yl)propan-2-yl]-2-(1-methylsulfonylpiperidin-4-yl)-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate (source_name) BDBM749057 (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:BDBM749057 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM749057 Open - 10.7270/Q25D8XFB
PubChem CID164806804 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCc2ccc3c(nc(C4CCN(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/BDB039027/BDB039027.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039027/BDB039027.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039027/BDB039027.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039027/BDB039027.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039027/BDB039027.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM749057 IC50 5.5 nM Very high DOI: 10.7270/Q25D8XFB 1