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US9890166, Example 24

E3L016799
Internal ID: BDB016799
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016799/BDB016799.sdf
Basic Properties
Compound ID
E3L016799
Internal ID
BDB016799
Molecular formula
C24H22ClN5O2S
Molecular weight
479.993000
Exact mass
479.118274
XLogP
4.9978
TPSA
73.0200
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 455.00000000 nM
1 activity record(s) imported
InChIKey
IMXDUOIANVGJIA-LJQANCHMSA-N
SMILES
Cc1cc(N2C(=O)c3nc(-c4nccs4)n(C(C)C)c3[C@H]2c2ccc(Cl)cc2)cn(C)c1=O
Aliases
BDBM380638 (preferred) US9890166, Example 24 (source_name) BDBM380638 (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:BDBM380638 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380638 Open - 10.7270/Q2TM7DFQ
PubChem CID86567503 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C(=O)c3nc(-c4nccs4)n(C(C)C)c3[C@H]2c2ccc(Cl)cc2)cn(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016799/BDB016799.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016799/BDB016799.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016799/BDB016799.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016799/BDB016799.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016799/BDB016799.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380638 IC50 455 nM Moderate DOI: 10.7270/Q2TM7DFQ 1