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BDBM50318531

E3L052442
Internal ID: BDB052442
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB052442/BDB052442.sdf
Basic Properties
Compound ID
E3L052442
Internal ID
BDB052442
Molecular formula
C89H129N27O27
Molecular weight
2009.173000
Exact mass
2007.955122
XLogP
-8.1311
TPSA
881.7900
HBA / HBD
29 / 31
Rotatable bonds
62
Heavy atoms / rings
143 / 5
Activity summary
IC50 unknown 860.00000000 nM
1 activity record(s) imported
InChIKey
UHBFDUIAGURJOH-FFCVXIFFSA-N
SMILES
CC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)c1c(C(=O)O)cccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(N)=O)C(C)C
Aliases
BDBM50318531 (preferred) BDBM50318531 (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:BDBM50318531 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318531 Open - 10.1021/jm100139b PMID: 20575550
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)c1c(C(=O)O)cccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(N)=O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052442/BDB052442.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052442/BDB052442.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052442/BDB052442.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052442/BDB052442.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052442/BDB052442.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50318531 IC50 860 nM Moderate DOI: 10.1021/jm100139b
PMID: 20575550 		1