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Alvespimycin

E3L043309
Internal ID: BDB043309
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB043309/BDB043309.sdf
Basic Properties
Compound ID
E3L043309
Internal ID
BDB043309
Molecular formula
C32H48N4O8
Molecular weight
616.756000
Exact mass
616.347214
XLogP
1.9132
TPSA
169.5200
HBA / HBD
10 / 4
Rotatable bonds
7
Heavy atoms / rings
44 / 2
Activity summary
IC50 unknown 130.00000000 nM
1 activity record(s) imported
InChIKey
KUFRQPKVAWMTJO-LMZWQJSESA-N
SMILES
CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
Aliases
BDBM50005781 (preferred) Alvespimycin (source_name) BDBM50005781 (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:BDBM50005781 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50005781 Open - 10.7270/Q2W95F76 PMID: 35838529
PubChem CID5288674 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043309/BDB043309.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043309/BDB043309.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043309/BDB043309.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043309/BDB043309.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043309/BDB043309.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50005781 IC50 130 nM Moderate DOI: 10.7270/Q2W95F76
PMID: 35838529 		1