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PubMed code 25516782

Compile data set for download or QSAR
Found 8 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50041550
PNG
(CHEMBL3358413)
Show SMILES Fc1ccc(cc1)S(=O)(=O)N1C(C2CC2)C2(CCS(=O)(=O)CC2)c2cc(ccc12)C(=O)NCc1ncc(Cl)cc1C(F)(F)F
Show InChI InChI=1S/C29H26ClF4N3O5S2/c30-19-14-22(29(32,33)34)24(35-15-19)16-36-27(38)18-3-8-25-23(13-18)28(9-11-43(39,40)12-10-28)26(17-1-2-17)37(25)44(41,42)21-6-4-20(31)5-7-21/h3-8,13-15,17,26H,1-2,9-12,16H2,(H,36,38)
KEGG

UniProtKB/SwissProt

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PC sid
UniChem

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Article
PubMed
n/an/a 3.30n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against human GnRH receptor expressed in CHO cells by IP-one HTRF assay


ACS Med Chem Lett 5: 1268-9 (2014)


Article DOI: 10.1021/ml5004469
BindingDB Entry DOI: 10.7270/Q2ZK5J88
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50041553
PNG
(CHEMBL3358416)
Show SMILES FC(F)(F)c1cnc(CNC(=O)c2ccc3N(C(C4CC4)C4(CCS(=O)(=O)CC4)c3c2)S(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1
Show InChI InChI=1S/C29H26Cl2F3N3O5S2/c30-20-4-6-21(7-5-20)44(41,42)37-25-8-3-18(27(38)36-16-24-23(31)14-19(15-35-24)29(32,33)34)13-22(25)28(26(37)17-1-2-17)9-11-43(39,40)12-10-28/h3-8,13-15,17,26H,1-2,9-12,16H2,(H,36,38)
KEGG

UniProtKB/SwissProt

DrugBank
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 5.5n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against human GnRH receptor expressed in CHO cells by IP-one HTRF assay


ACS Med Chem Lett 5: 1268-9 (2014)


Article DOI: 10.1021/ml5004469
BindingDB Entry DOI: 10.7270/Q2ZK5J88
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50041552
PNG
(CHEMBL3358415)
Show SMILES FC(F)(F)Oc1cccc(c1)S(=O)(=O)N1C(C2CC2)C2(CCS(=O)(=O)CC2)c2cc(ccc12)C(=O)NCc1ncc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C30H26ClF6N3O6S2/c31-23-13-19(29(32,33)34)15-38-24(23)16-39-27(41)18-6-7-25-22(12-18)28(8-10-47(42,43)11-9-28)26(17-4-5-17)40(25)48(44,45)21-3-1-2-20(14-21)46-30(35,36)37/h1-3,6-7,12-15,17,26H,4-5,8-11,16H2,(H,39,41)
KEGG

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PC sid
UniChem

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Article
PubMed
n/an/a 68n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against human GnRH receptor expressed in CHO cells by IP-one HTRF assay


ACS Med Chem Lett 5: 1268-9 (2014)


Article DOI: 10.1021/ml5004469
BindingDB Entry DOI: 10.7270/Q2ZK5J88
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50041551
PNG
(CHEMBL3358414)
Show SMILES Fc1cc(cnc1CNC(=O)c1ccc2N(C(C3CC3)C3(CCS(=O)(=O)CC3)c2c1)S(=O)(=O)c1cccc(c1)C#N)C(F)(F)F
Show InChI InChI=1S/C30H26F4N4O5S2/c31-24-14-21(30(32,33)34)16-36-25(24)17-37-28(39)20-6-7-26-23(13-20)29(8-10-44(40,41)11-9-29)27(19-4-5-19)38(26)45(42,43)22-3-1-2-18(12-22)15-35/h1-3,6-7,12-14,16,19,27H,4-5,8-11,17H2,(H,37,39)
KEGG

UniProtKB/SwissProt

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PC sid
UniChem

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Article
PubMed
n/an/a 107n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against human GnRH receptor expressed in CHO cells by IP-one HTRF assay


ACS Med Chem Lett 5: 1268-9 (2014)


Article DOI: 10.1021/ml5004469
BindingDB Entry DOI: 10.7270/Q2ZK5J88
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50041551
PNG
(CHEMBL3358414)
Show SMILES Fc1cc(cnc1CNC(=O)c1ccc2N(C(C3CC3)C3(CCS(=O)(=O)CC3)c2c1)S(=O)(=O)c1cccc(c1)C#N)C(F)(F)F
Show InChI InChI=1S/C30H26F4N4O5S2/c31-24-14-21(30(32,33)34)16-36-25(24)17-37-28(39)20-6-7-26-23(13-20)29(8-10-44(40,41)11-9-29)27(19-4-5-19)38(26)45(42,43)22-3-1-2-18(12-22)15-35/h1-3,6-7,12-14,16,19,27H,4-5,8-11,17H2,(H,37,39)
KEGG

UniProtKB/SwissProt

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AffyNet 
PC cid
PC sid
UniChem

Patents


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Article
PubMed
n/an/a 2.31E+3n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against human GnRH receptor expressed in CHO cells by IP-one HTRF assay


ACS Med Chem Lett 5: 1268-9 (2014)


Article DOI: 10.1021/ml5004469
BindingDB Entry DOI: 10.7270/Q2ZK5J88
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50041550
PNG
(CHEMBL3358413)
Show SMILES Fc1ccc(cc1)S(=O)(=O)N1C(C2CC2)C2(CCS(=O)(=O)CC2)c2cc(ccc12)C(=O)NCc1ncc(Cl)cc1C(F)(F)F
Show InChI InChI=1S/C29H26ClF4N3O5S2/c30-19-14-22(29(32,33)34)24(35-15-19)16-36-27(38)18-3-8-25-23(13-18)28(9-11-43(39,40)12-10-28)26(17-1-2-17)37(25)44(41,42)21-6-4-20(31)5-7-21/h3-8,13-15,17,26H,1-2,9-12,16H2,(H,36,38)
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.08E+3n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against human GnRH receptor expressed in CHO cells by IP-one HTRF assay


ACS Med Chem Lett 5: 1268-9 (2014)


Article DOI: 10.1021/ml5004469
BindingDB Entry DOI: 10.7270/Q2ZK5J88
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50041552
PNG
(CHEMBL3358415)
Show SMILES FC(F)(F)Oc1cccc(c1)S(=O)(=O)N1C(C2CC2)C2(CCS(=O)(=O)CC2)c2cc(ccc12)C(=O)NCc1ncc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C30H26ClF6N3O6S2/c31-23-13-19(29(32,33)34)15-38-24(23)16-39-27(41)18-6-7-25-22(12-18)28(8-10-47(42,43)11-9-28)26(17-4-5-17)40(25)48(44,45)21-3-1-2-20(14-21)46-30(35,36)37/h1-3,6-7,12-15,17,26H,4-5,8-11,16H2,(H,39,41)
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.21E+3n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against human GnRH receptor expressed in CHO cells by IP-one HTRF assay


ACS Med Chem Lett 5: 1268-9 (2014)


Article DOI: 10.1021/ml5004469
BindingDB Entry DOI: 10.7270/Q2ZK5J88
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50041553
PNG
(CHEMBL3358416)
Show SMILES FC(F)(F)c1cnc(CNC(=O)c2ccc3N(C(C4CC4)C4(CCS(=O)(=O)CC4)c3c2)S(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1
Show InChI InChI=1S/C29H26Cl2F3N3O5S2/c30-20-4-6-21(7-5-20)44(41,42)37-25-8-3-18(27(38)36-16-24-23(31)14-19(15-35-24)29(32,33)34)13-22(25)28(26(37)17-1-2-17)9-11-43(39,40)12-10-28/h3-8,13-15,17,26H,1-2,9-12,16H2,(H,36,38)
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 9.35E+3n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against human GnRH receptor expressed in CHO cells by IP-one HTRF assay


ACS Med Chem Lett 5: 1268-9 (2014)


Article DOI: 10.1021/ml5004469
BindingDB Entry DOI: 10.7270/Q2ZK5J88
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%