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BDBM50003776 8-(4-Chloro-benzenesulfonylamino)-4-(3-pyridin-3-yl-propyl)-octanoic acid::CGS-22652::CHEMBL65414

SMILES: OC(=O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1

InChI Key: InChIKey=ISMHAZMNDUAHLK-UHFFFAOYSA-N

Data: 10 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50003776   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (human))
BDBM50003776
PNG
(8-(4-Chloro-benzenesulfonylamino)-4-(3-pyridin-3-y...)
Show SMILES OC(=O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
Show InChI InChI=1S/C22H29ClN2O4S/c23-20-10-12-21(13-11-20)30(28,29)25-16-2-1-5-18(9-14-22(26)27)6-3-7-19-8-4-15-24-17-19/h4,8,10-13,15,17-18,25H,1-3,5-7,9,14,16H2,(H,26,27)
KEGG

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PubMed
n/an/a 2n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
The compound was tested in vitro for its inhibitory activity against thromboxane synthase A2 (TXA2)


J Med Chem 35: 4366-72 (1992)


Article DOI: 10.1021/jm00101a014
BindingDB Entry DOI: 10.7270/Q2JW8CVB
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (human))
BDBM50003776
PNG
(8-(4-Chloro-benzenesulfonylamino)-4-(3-pyridin-3-y...)
Show SMILES OC(=O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
Show InChI InChI=1S/C22H29ClN2O4S/c23-20-10-12-21(13-11-20)30(28,29)25-16-2-1-5-18(9-14-22(26)27)6-3-7-19-8-4-15-24-17-19/h4,8,10-13,15,17-18,25H,1-3,5-7,9,14,16H2,(H,26,27)
KEGG

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Article
PubMed
n/an/a 20n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of Thromboxane A2 synthase


J Med Chem 35: 4373-83 (1992)


Article DOI: 10.1021/jm00101a015
BindingDB Entry DOI: 10.7270/Q2F47N3W
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (human))
BDBM50003776
PNG
(8-(4-Chloro-benzenesulfonylamino)-4-(3-pyridin-3-y...)
Show SMILES OC(=O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
Show InChI InChI=1S/C22H29ClN2O4S/c23-20-10-12-21(13-11-20)30(28,29)25-16-2-1-5-18(9-14-22(26)27)6-3-7-19-8-4-15-24-17-19/h4,8,10-13,15,17-18,25H,1-3,5-7,9,14,16H2,(H,26,27)
KEGG

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PubMed
n/an/a 6n/an/an/an/an/an/a



Dr. Karl Thomae GmbH

Curated by ChEMBL


Assay Description
Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.


J Med Chem 37: 26-39 (1994)


Article DOI: 10.1021/jm00027a004
BindingDB Entry DOI: 10.7270/Q2SB44T4
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (human))
BDBM50003776
PNG
(8-(4-Chloro-benzenesulfonylamino)-4-(3-pyridin-3-y...)
Show SMILES OC(=O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
Show InChI InChI=1S/C22H29ClN2O4S/c23-20-10-12-21(13-11-20)30(28,29)25-16-2-1-5-18(9-14-22(26)27)6-3-7-19-8-4-15-24-17-19/h4,8,10-13,15,17-18,25H,1-3,5-7,9,14,16H2,(H,26,27)
KEGG

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UniChem

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Article
PubMed
n/an/a 4n/an/an/an/an/an/a



Dr. Karl Thomae GmbH

Curated by ChEMBL


Assay Description
Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.


J Med Chem 37: 26-39 (1994)


Article DOI: 10.1021/jm00027a004
BindingDB Entry DOI: 10.7270/Q2SB44T4
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50003776
PNG
(8-(4-Chloro-benzenesulfonylamino)-4-(3-pyridin-3-y...)
Show SMILES OC(=O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
Show InChI InChI=1S/C22H29ClN2O4S/c23-20-10-12-21(13-11-20)30(28,29)25-16-2-1-5-18(9-14-22(26)27)6-3-7-19-8-4-15-24-17-19/h4,8,10-13,15,17-18,25H,1-3,5-7,9,14,16H2,(H,26,27)
UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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Article
n/an/a 18n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro thromboxane receptor antagonist against U-46619 induced aggregation of washed human platelets


Bioorg Med Chem Lett 4: 2073-2076 (1994)


Article DOI: 10.1016/S0960-894X(01)80104-9
BindingDB Entry DOI: 10.7270/Q2C53KS7
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (human))
BDBM50003776
PNG
(8-(4-Chloro-benzenesulfonylamino)-4-(3-pyridin-3-y...)
Show SMILES OC(=O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
Show InChI InChI=1S/C22H29ClN2O4S/c23-20-10-12-21(13-11-20)30(28,29)25-16-2-1-5-18(9-14-22(26)27)6-3-7-19-8-4-15-24-17-19/h4,8,10-13,15,17-18,25H,1-3,5-7,9,14,16H2,(H,26,27)
KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 2n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane synthasase in microsomal platelet preparation


J Med Chem 36: 205-10 (1993)


Article DOI: 10.1021/jm00054a003
BindingDB Entry DOI: 10.7270/Q2XS5TFK
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (human))
BDBM50003776
PNG
(8-(4-Chloro-benzenesulfonylamino)-4-(3-pyridin-3-y...)
Show SMILES OC(=O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
Show InChI InChI=1S/C22H29ClN2O4S/c23-20-10-12-21(13-11-20)30(28,29)25-16-2-1-5-18(9-14-22(26)27)6-3-7-19-8-4-15-24-17-19/h4,8,10-13,15,17-18,25H,1-3,5-7,9,14,16H2,(H,26,27)
KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

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Article
n/an/a 2n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of thromboxane synthase


Bioorg Med Chem Lett 4: 2067-2072 (1994)


Article DOI: 10.1016/S0960-894X(01)80103-7
BindingDB Entry DOI: 10.7270/Q2GX4BG6
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50003776
PNG
(8-(4-Chloro-benzenesulfonylamino)-4-(3-pyridin-3-y...)
Show SMILES OC(=O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
Show InChI InChI=1S/C22H29ClN2O4S/c23-20-10-12-21(13-11-20)30(28,29)25-16-2-1-5-18(9-14-22(26)27)6-3-7-19-8-4-15-24-17-19/h4,8,10-13,15,17-18,25H,1-3,5-7,9,14,16H2,(H,26,27)
UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

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Article
n/an/a 18n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro thromboxane receptor antagonist activity was determined by inhibition of U-46619 induced aggregation of washed human platelets


Bioorg Med Chem Lett 4: 2067-2072 (1994)


Article DOI: 10.1016/S0960-894X(01)80103-7
BindingDB Entry DOI: 10.7270/Q2GX4BG6
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (human))
BDBM50003776
PNG
(8-(4-Chloro-benzenesulfonylamino)-4-(3-pyridin-3-y...)
Show SMILES OC(=O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
Show InChI InChI=1S/C22H29ClN2O4S/c23-20-10-12-21(13-11-20)30(28,29)25-16-2-1-5-18(9-14-22(26)27)6-3-7-19-8-4-15-24-17-19/h4,8,10-13,15,17-18,25H,1-3,5-7,9,14,16H2,(H,26,27)
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
n/an/a 2n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of the compound against thromboxane synthase


Bioorg Med Chem Lett 4: 2073-2076 (1994)


Article DOI: 10.1016/S0960-894X(01)80104-9
BindingDB Entry DOI: 10.7270/Q2C53KS7
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50003776
PNG
(8-(4-Chloro-benzenesulfonylamino)-4-(3-pyridin-3-y...)
Show SMILES OC(=O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
Show InChI InChI=1S/C22H29ClN2O4S/c23-20-10-12-21(13-11-20)30(28,29)25-16-2-1-5-18(9-14-22(26)27)6-3-7-19-8-4-15-24-17-19/h4,8,10-13,15,17-18,25H,1-3,5-7,9,14,16H2,(H,26,27)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 6n/an/an/an/an/an/a



Dr. Karl Thomae GmbH

Curated by ChEMBL


Assay Description
Displacement of the high affinity radiolabeled ligand [3H]- SQ-29,548 from the PGH-2/TXA-2 receptor in human gel-filtered platelets.


J Med Chem 37: 26-39 (1994)


Article DOI: 10.1021/jm00027a004
BindingDB Entry DOI: 10.7270/Q2SB44T4
More data for this
Ligand-Target Pair