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BDBM50443230

E3L056405
Internal ID: BDB056405
Activity data available Local docking-ready structure
Dock with Q12830 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB056405/BDB056405.sdf
Basic Properties
Compound ID
E3L056405
Internal ID
BDB056405
Molecular formula
C18H16ClN5O3S
Molecular weight
417.878000
Exact mass
417.066238
XLogP
4.5474
TPSA
130.0300
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
Ki unknown 1620.00000000 nM
2 activity record(s) imported
InChIKey
NPQKWPKFRWMJFA-UHFFFAOYSA-N
SMILES
Cc1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)c(Cl)c1O
Aliases
BDBM50443230 (preferred) 4-[(2E)-2-(2-amino-3-chloro-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-N-pyridin-2-ylbenzenesulfonamide (source_name) BDBM50443230 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q12830 BPTF;FAC1;FALZ
Nucleosome-remodeling factor subunit BPTF		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50443230 medium
; target=Nucleosome-remodeling factor subunit BPTF
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50443230 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50443230 Open - 10.1021/jm401334s PMID: 24144283
PubChem CID136226511 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)c(Cl)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056405/BDB056405.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056405/BDB056405.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056405/BDB056405.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056405/BDB056405.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056405/BDB056405.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50443230 Ki 5590 nM Low DOI: 10.1021/jm401334s
PMID: 24144283 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50443230 Ki 1620 nM Low DOI: 10.1021/jm401334s
PMID: 24144283 		1