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(+)-Calanolide A

E3L043123
Internal ID: BDB043123
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB043123/BDB043123.sdf
Basic Properties
Compound ID
E3L043123
Internal ID
BDB043123
Molecular formula
C22H26O5
Molecular weight
370.445000
Exact mass
370.178024
XLogP
4.3801
TPSA
68.9000
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 20300.00000000 nM
2 activity record(s) imported
InChIKey
NIDRYBLTWYFCFV-FMTVUPSXSA-N
SMILES
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@@H](C)[C@@H]3O
Aliases
BDBM50002662 (preferred) (+)-Calanolide A (source_name) BDBM50002662 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14727 APAF1;KIAA0413
Apoptotic protease-activating factor 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50002662 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50002662 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID64972 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@@H](C)[C@@H]3O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043123/BDB043123.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043123/BDB043123.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043123/BDB043123.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043123/BDB043123.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043123/BDB043123.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50002662 IC50 20300 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50002662 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1