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H2N-Araevhlrks-NH2

E3L052446
Internal ID: BDB052446
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB052446/BDB052446.sdf
Basic Properties
Compound ID
E3L052446
Internal ID
BDB052446
Molecular formula
C49H88N20O13
Molecular weight
1165.370000
Exact mass
1164.683973
XLogP
-7.0368
TPSA
572.0400
HBA / HBD
17 / 19
Rotatable bonds
40
Heavy atoms / rings
82 / 1
Activity summary
Ki unknown 7300.00000000 nM
2 activity record(s) imported
InChIKey
QSYBTXGBZPBRSE-CSNULDERSA-N
SMILES
CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O
Aliases
BDBM50318535 (preferred) H2N-Araevhlrks-NH2 (source_name) BDBM50318535 (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:BDBM50318535 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318535 Open - 10.1021/jm100139b PMID: 20575550
PubChem CID46867122 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052446/BDB052446.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052446/BDB052446.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052446/BDB052446.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052446/BDB052446.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052446/BDB052446.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50318535 IC50 34000 nM Low DOI: 10.1021/jm100139b
PMID: 20575550 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50318535 Ki 7300 nM Low DOI: 10.1021/jm100139b
PMID: 20575550 		1