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BDBM380680

E3L016836
Internal ID: BDB016836
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016836/BDB016836.sdf
Basic Properties
Compound ID
E3L016836
Internal ID
BDB016836
Molecular formula
C28H30ClN7O3S
Molecular weight
580.114000
Exact mass
579.181937
XLogP
4.5754
TPSA
105.7000
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 5200.00000000 nM
1 activity record(s) imported
InChIKey
IZWQPEYVFYWESQ-UHFFFAOYSA-N
SMILES
Cc1cc(N2C(=O)c3nc(C4=CCN(S(C)(=O)=O)CC4)n(C(C)C)c3C2c2ccc(Cl)cc2)cn2c(C)nnc12
Aliases
BDBM380680 (preferred) BDBM380680 (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:BDBM380680 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380680 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(S(C)(=O)=O)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/BDB016836/BDB016836.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016836/BDB016836.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016836/BDB016836.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016836/BDB016836.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016836/BDB016836.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380680 IC50 5200 nM Low DOI: 10.7270/Q2TM7DFQ 1