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Geldanamycin

E3L043479
Internal ID: BDB043479
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB043479/BDB043479.sdf
Basic Properties
Compound ID
E3L043479
Internal ID
BDB043479
Molecular formula
C29H40N2O9
Molecular weight
560.644000
Exact mass
560.273381
XLogP
2.4084
TPSA
163.4800
HBA / HBD
9 / 3
Rotatable bonds
4
Heavy atoms / rings
40 / 2
Activity summary
IC50 unknown 130.00000000 nM
1 activity record(s) imported
InChIKey
QTQAWLPCGQOSGP-KSRBKZBZSA-N
SMILES
COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
Aliases
BDBM50008059 (preferred) Geldanamycin (source_name) BDBM50008059 (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:BDBM50008059 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50008059 Open - 10.7270/Q2W95F76 PMID: 35838529
PubChem CID5288382 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043479/BDB043479.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043479/BDB043479.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043479/BDB043479.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043479/BDB043479.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043479/BDB043479.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50008059 IC50 130 nM Moderate DOI: 10.7270/Q2W95F76
PMID: 35838529 		1