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Compile Data Set for Download or QSAR

Found 9 hits of kd for UniProtKB: P21453   
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
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50399039
PNG
(CHEMBL2178814)
Show SMILES CN(C)CC[C@H](N(C)C(=O)c1c(C)cc(cc1C)-c1cccc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)c1)C(O)=O |r|
Show InChI InChI=1S/C30H36ClN3O5S/c1-18-16-27(19(2)15-25(18)31)40(38,39)32-24-10-8-9-22(17-24)23-13-20(3)28(21(4)14-23)29(35)34(7)26(30(36)37)11-12-33(5)6/h8-10,13-17,26,32H,11-12H2,1-7H3,(H,36,37)/t26-/m0/s1
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n/an/an/a 0.670n/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Competitive binding affinity to human S1P1R receptor expressed in CHO cell membranes by Schild plot analysis


J Med Chem 55: 9722-34 (2012)


Article DOI: 10.1021/jm3009508
BindingDB Entry DOI: 10.7270/Q2K938PD
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50065616
PNG
(CHEMBL3401388)
Show SMILES CCC(CC)CC1(O)CCN(CC1)C(=O)Nc1cc(Oc2ccncc2)cc(Oc2ccc(F)cc2)c1
Show InChI InChI=1S/C29H34FN3O4/c1-3-21(4-2)20-29(35)11-15-33(16-12-29)28(34)32-23-17-26(36-24-7-5-22(30)6-8-24)19-27(18-23)37-25-9-13-31-14-10-25/h5-10,13-14,17-19,21,35H,3-4,11-12,15-16,20H2,1-2H3,(H,32,34)
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00958
BindingDB Entry DOI: 10.7270/Q28D016B
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50588399
PNG
(CHEMBL5206026)
Show SMILES CCC(CC)CN1CCN(CC1)C(=O)Nc1cc(Oc2ccncc2)cc(Oc2ccc(F)cc2)c1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00958
BindingDB Entry DOI: 10.7270/Q28D016B
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50588417
PNG
(CHEMBL5172220)
Show SMILES CNC(=O)c1ccc(Oc2cc(NC(=O)N3CCN(CC4CCCCC4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00958
BindingDB Entry DOI: 10.7270/Q28D016B
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50588402
PNG
(CHEMBL5208524)
Show SMILES CCC(CC)CN1CCN(CC1)C(=O)Nc1cc(Oc2ccc(F)cc2)cc(Oc2ccc(cc2)C(=O)NC)c1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00958
BindingDB Entry DOI: 10.7270/Q28D016B
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50588406
PNG
(CHEMBL5181599)
Show SMILES CCC(CC)CN1CCN(CC1)C(=O)Nc1cc(Oc2ccc(F)cc2)cc(Oc2ccc(cc2)C(O)=O)c1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00958
BindingDB Entry DOI: 10.7270/Q28D016B
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50588413
PNG
(CHEMBL5206290)
Show SMILES CCC(CC)CN1CCN(CC1)C(=O)Nc1cc(Oc2ccc(F)cc2)cc(Oc2ccc(cc2)C(=O)N2CCN(C)CC2)c1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00958
BindingDB Entry DOI: 10.7270/Q28D016B
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50143203
PNG
(CHEMBL3759434)
Show SMILES CC(C)CC1(O)CCN(C1)C(=O)Nc1cc(Oc2ccc(F)cc2)cc(Oc2ccc(cc2)C(C)(C)C(O)=O)c1
Show InChI InChI=1S/C31H35FN2O6/c1-20(2)18-31(38)13-14-34(19-31)29(37)33-23-15-26(17-27(16-23)40-25-11-7-22(32)8-12-25)39-24-9-5-21(6-10-24)30(3,4)28(35)36/h5-12,15-17,20,38H,13-14,18-19H2,1-4H3,(H,33,37)(H,35,36)
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00958
BindingDB Entry DOI: 10.7270/Q28D016B
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50588401
PNG
(CHEMBL5193759)
Show SMILES CCC(CC)CNC1CCN(CC1)C(=O)Nc1cc(Oc2ccncc2)cc(Oc2ccc(F)cc2)c1
PDB

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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00958
BindingDB Entry DOI: 10.7270/Q28D016B
More data for this
Ligand-Target Pair