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Carbacyclin

E3L045947
Internal ID: BDB045947
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045947/BDB045947.sdf
Basic Properties
Compound ID
E3L045947
Internal ID
BDB045947
Molecular formula
C21H34O4
Molecular weight
350.499000
Exact mass
350.245710
XLogP
4.0721
TPSA
77.7600
HBA / HBD
3 / 3
Rotatable bonds
10
Heavy atoms / rings
25 / 2
Activity summary
EC50 unknown 340.00000000 nM
3 activity record(s) imported
InChIKey
XZFRIPGNUQRGPI-WLPVIMDJSA-N
SMILES
CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C\CCCC(=O)O)C[C@H]2C[C@H]1O
Aliases
BDBM50109546 (preferred) Carbacyclin (source_name) BDBM50109546 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50109546 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50109546 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50109546 Open - 10.1021/jm0309046; 10.1021/jm010964g PMID: 14584939; 11831892
PubChem CID5311242 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C\CCCC(=O)O)C[C@H]2C[C@H]1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045947/BDB045947.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045947/BDB045947.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045947/BDB045947.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045947/BDB045947.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045947/BDB045947.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50109546 EC50 960 nM Moderate DOI: 10.1021/jm0309046
PMID: 14584939 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50109546 EC50 340 nM Moderate DOI: 10.1021/jm010964g
PMID: 11831892 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50109546 EC50 7910 nM Low DOI: 10.1021/jm0309046
PMID: 14584939 		1