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BDBM50483926

E3L057623
Internal ID: BDB057623
Activity data available Local docking-ready structure
Dock with P29375 Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB057623/BDB057623.sdf
Basic Properties
Compound ID
E3L057623
Internal ID
BDB057623
Molecular formula
C48H72N2O13S
Molecular weight
917.172000
Exact mass
916.475511
XLogP
5.8599
TPSA
226.5900
HBA / HBD
15 / 7
Rotatable bonds
10
Heavy atoms / rings
64 / 3
Activity summary
IC50 unknown 50.00000000 nM
2 activity record(s) imported
InChIKey
PRYQWZDWIKKKKA-OEQLJONYSA-N
SMILES
CNC(=O)O[C@@H](CC(C)C)c1nc([C@H]2OC(=O)/C(C)=C/C/C(C)=C/[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)\C=C(CO)/C=C(C)\C=C\[C@@H](O)[C@H](C)[C@H](OC)/C(C)=C/C=C/[C@@H]2C)cs1
Aliases
BDBM50483926 (preferred) BDBM50483926 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P29375 KDM5A;JARID1A;RBBP2;RBP2
Lysine-specific demethylase 5A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50483926 medium
; target=Lysine-specific demethylase 5A
P41229 KDM5C;DXS1272E;JARID1C;SMCX;XE169
Lysine-specific demethylase 5C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50483926 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50483926 Open - 10.7270/Q2N01BRW PMID: 34555614
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)O[C@@H](CC(C)C)c1nc([C@H]2OC(=O)/C(C)=C/C/C(C)=C/[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)\C=C(CO)/C=C(C)\C=C\[C@@H](O)[C@H](C)[C@H](OC)/C(C)=C/C=C/[C@@H]2C)cs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057623/BDB057623.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057623/BDB057623.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057623/BDB057623.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057623/BDB057623.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057623/BDB057623.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50483926 IC50 50 nM High DOI: 10.7270/Q2N01BRW
PMID: 34555614 		1
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50483926 IC50 2192 nM Low DOI: 10.7270/Q2N01BRW
PMID: 34555614 		1