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BDBM50318534

E3L052445
Internal ID: BDB052445
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB052445/BDB052445.sdf
Basic Properties
Compound ID
E3L052445
Internal ID
BDB052445
Molecular formula
C91H136N24O24
Molecular weight
1950.233000
Exact mass
1949.015931
XLogP
-2.3589
TPSA
794.4900
HBA / HBD
26 / 28
Rotatable bonds
64
Heavy atoms / rings
139 / 5
Activity summary
IC50 unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
XFKKUYQYPPAGIQ-PIHYDPKYSA-N
SMILES
CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](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)NCCCCCC(=O)NCCCCCC(=O)N[C@@H](CCCCNC(=O)c1c(C(=O)O)cccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(N)=O)C(C)C)[C@@H](C)O
Aliases
BDBM50318534 (preferred) BDBM50318534 (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:BDBM50318534 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318534 Open - 10.1021/jm100139b PMID: 20575550
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](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)NCCCCCC(=O)NCCCCCC(=O)N[C@@H](CCCCNC(=O)c1c(C(=O)O)cccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(N)=O)C(C)C)[C@@H](C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052445/BDB052445.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052445/BDB052445.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052445/BDB052445.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052445/BDB052445.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052445/BDB052445.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50318534 IC50 1 nM Very high DOI: 10.1021/jm100139b
PMID: 20575550 		1