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BDBM50615428

E3L063254
Internal ID: BDB063254
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB063254/BDB063254.sdf
Basic Properties
Compound ID
E3L063254
Internal ID
BDB063254
Molecular formula
C20H16Cl2N2S2
Molecular weight
419.402000
Exact mass
418.013196
XLogP
6.3986
TPSA
38.0500
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
Ki unknown 86.00000000 nM
1 activity record(s) imported
InChIKey
XHPYDZCLEPCDRX-UHFFFAOYSA-N
SMILES
Nc1sc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1C(=S)NC1CC1
Aliases
BDBM50615428 (preferred) 2-amino-4,5-bis(4-chlorophenyl)-N-cyclopropylthiophene-3-carbothioamide (source_name) BDBM50615428 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50615428 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50615428 Open - 10.7270/Q2SF31D5 PMID: 28987607
PubChem CID71658476 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1sc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1C(=S)NC1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063254/BDB063254.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063254/BDB063254.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063254/BDB063254.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063254/BDB063254.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063254/BDB063254.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50615428 Ki 86 nM High DOI: 10.7270/Q2SF31D5
PMID: 28987607 		1