< Back to small molecule database

BDBM380682

E3L016838
Internal ID: BDB016838
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016838/BDB016838.sdf
Basic Properties
Compound ID
E3L016838
Internal ID
BDB016838
Molecular formula
C32H36ClN7O3
Molecular weight
602.139000
Exact mass
601.256816
XLogP
6.4084
TPSA
97.8600
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 6100.00000000 nM
1 activity record(s) imported
InChIKey
RJVJSMKBCOIXKN-UHFFFAOYSA-N
SMILES
Cc1cc(N2C(=O)c3nc(C4=CCN(C(=O)OCC(C)C)CC4)n(C(C)C)c3C2c2ccc(Cl)cc2)cn2c(C)nnc12
Aliases
BDBM380682 (preferred) BDBM380682 (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:BDBM380682 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380682 Open - 10.7270/Q2TM7DFQ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C(=O)c3nc(C4=CCN(C(=O)OCC(C)C)CC4)n(C(C)C)c3C2c2ccc(Cl)cc2)cn2c(C)nnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016838/BDB016838.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016838/BDB016838.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016838/BDB016838.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016838/BDB016838.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016838/BDB016838.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380682 IC50 6100 nM Low DOI: 10.7270/Q2TM7DFQ 1