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BDBM61625

E3L003239
Internal ID: BDB003239
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q99728
Structure
/e3_file/ligand_db/generated/BDB003239/BDB003239.sdf
Basic Properties
Compound ID
E3L003239
Internal ID
BDB003239
Molecular formula
C22H21Cl2N5O4S
Molecular weight
522.414000
Exact mass
521.069131
XLogP
4.3185
TPSA
121.3600
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 4180.00000000 nM
2 activity record(s) imported
InChIKey
UEQAXXYQPQATDV-UHFFFAOYSA-N
SMILES
CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cccnc2Cl)c(NC(=O)c2cccnc2Cl)c1
Aliases
BDBM61625 (preferred) 2-chloro-N-[2-[(2-chloropyridine-3-carbonyl)amino]-4-(diethylsulfamoyl)phenyl]pyridine-3-carboxamide (source_name) BDBM61625 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM61625 medium
; target=Protein Mdm4
Q99728 BARD1
BRCA1-associated RING domain protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM61625 medium
; target=BRCA1-associated RING domain protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM61625 Open - 10.7270/Q2PG1Q6D; 10.7270/Q2DZ06SS
PubChem CID3276705 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cccnc2Cl)c(NC(=O)c2cccnc2Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003239/BDB003239.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003239/BDB003239.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003239/BDB003239.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003239/BDB003239.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003239/BDB003239.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
BRCA1-associated RING domain protein 1
Q99728
E3 ligase component 		BindingDB:BDBM61625 IC50 10100 nM Low DOI: 10.7270/Q2DZ06SS 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM61625 IC50 4180 nM Low DOI: 10.7270/Q2PG1Q6D 1