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BDBM50601526

E3L062405
Internal ID: BDB062405
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB062405/BDB062405.sdf
Basic Properties
Compound ID
E3L062405
Internal ID
BDB062405
Molecular formula
C50H59Cl2N7O8S
Molecular weight
989.036000
Exact mass
987.352288
XLogP
6.7051
TPSA
186.2400
HBA / HBD
11 / 4
Rotatable bonds
21
Heavy atoms / rings
68 / 7
Activity summary
Kd unknown 97000.00000000 nM
1 activity record(s) imported
InChIKey
KUOHKJIOVPXKOP-AWWHSMTCSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOc2ccc(-c3cn4c(n3)CCC4)cc2CNC(=O)Cc2ccc(Cl)c(Cl)c2)C(C)(C)C)cc1
Aliases
BDBM50601526 (preferred) BDBM50601526 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P61964 WDR5;BIG3
WD repeat-containing protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50601526 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601526 Open - 10.7270/Q20Z77B9 PMID: 33980013
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOc2ccc(-c3cn4c(n3)CCC4)cc2CNC(=O)Cc2ccc(Cl)c(Cl)c2)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062405/BDB062405.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062405/BDB062405.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062405/BDB062405.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062405/BDB062405.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062405/BDB062405.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50601526 Kd 97000 nM Low DOI: 10.7270/Q20Z77B9
PMID: 33980013 		1