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Compile Data Set for Download or QSAR

Found 29 hits Enz. Inhib. hit(s) with all data for entry = 50000381   
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
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50248369
PNG
(CHEMBL4076530)
PDB

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0.800n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 5267-5289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01575
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50248368
PNG
(CHEMBL4085783)
PDB

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2.90n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 5267-5289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01575
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50248369
PNG
(CHEMBL4076530)
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1.04E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 5267-5289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01575
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50248368
PNG
(CHEMBL4085783)
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2.20E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 5267-5289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01575
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50248420
PNG
(CHEMBL115713)
PDB

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n/an/a 0.100n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 5267-5289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01575
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50148418
PNG
(CHEMBL119256 | [3-(4-Octyl-benzylamino)-propyl]-ph...)
Show SMILES CCCCCCCCc1ccc(CNCCCP(O)(O)=O)cc1
Show InChI InChI=1S/C18H32NO3P/c1-2-3-4-5-6-7-9-17-10-12-18(13-11-17)16-19-14-8-15-23(20,21)22/h10-13,19H,2-9,14-16H2,1H3,(H2,20,21,22)
PDB

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n/an/a 0.200n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 5267-5289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01575
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50147714
PNG
(CHEMBL432067 | Phosphoric acid mono-[2-amino-4-(4-...)
Show SMILES CCCCCCCCc1ccc(CCC(N)COP(O)(O)=O)cc1
Show InChI InChI=1S/C18H32NO4P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(19)15-23-24(20,21)22/h9-12,18H,2-8,13-15,19H2,1H3,(H2,20,21,22)
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n/an/a 0.710n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 5267-5289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01575
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50147714
PNG
(CHEMBL432067 | Phosphoric acid mono-[2-amino-4-(4-...)
Show SMILES CCCCCCCCc1ccc(CCC(N)COP(O)(O)=O)cc1
Show InChI InChI=1S/C18H32NO4P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(19)15-23-24(20,21)22/h9-12,18H,2-8,13-15,19H2,1H3,(H2,20,21,22)
PDB

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n/an/a 0.760n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 5267-5289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01575
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50148418
PNG
(CHEMBL119256 | [3-(4-Octyl-benzylamino)-propyl]-ph...)
Show SMILES CCCCCCCCc1ccc(CNCCCP(O)(O)=O)cc1
Show InChI InChI=1S/C18H32NO3P/c1-2-3-4-5-6-7-9-17-10-12-18(13-11-17)16-19-14-8-15-23(20,21)22/h10-13,19H,2-9,14-16H2,1H3,(H2,20,21,22)
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n/an/a 2.70n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 5267-5289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01575
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50147706
PNG
(CHEMBL114584 | [3-Amino-3-hydroxymethyl-5-(4-octyl...)
Show SMILES CCCCCCCCc1ccc(CCC(N)(CO)CCP(O)(O)=O)cc1
Show InChI InChI=1S/C20H36NO4P/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)13-14-20(21,17-22)15-16-26(23,24)25/h9-12,22H,2-8,13-17,21H2,1H3,(H2,23,24,25)
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n/an/a 6n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 5267-5289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01575
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50147706
PNG
(CHEMBL114584 | [3-Amino-3-hydroxymethyl-5-(4-octyl...)
Show SMILES CCCCCCCCc1ccc(CCC(N)(CO)CCP(O)(O)=O)cc1
Show InChI InChI=1S/C20H36NO4P/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)13-14-20(21,17-22)15-16-26(23,24)25/h9-12,22H,2-8,13-17,21H2,1H3,(H2,23,24,25)
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n/an/a 7n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 5267-5289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01575
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50248366
PNG
(CHEMBL4072987)
PDB

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n/an/a 7.70n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 5267-5289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01575
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50248363
PNG
(CHEMBL4095976)
PDB

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n/an/a 8.40n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 5267-5289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01575
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50248367
PNG
(CHEMBL4063386)
PDB

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n/an/a 10n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 5267-5289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01575
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50248364
PNG
(CHEMBL4077381)
PDB

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n/an/a 12n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 5267-5289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01575
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM192124
PNG
(US9187437, 2)
Show SMILES Fc1cc(F)cc(c1)C1(CCc2nc(no2)-c2cc[nH]c(=O)c2)CCCCC1
Show InChI InChI=1S/C21H21F2N3O2/c22-16-11-15(12-17(23)13-16)21(6-2-1-3-7-21)8-4-19-25-20(26-28-19)14-5-9-24-18(27)10-14/h5,9-13H,1-4,6-8H2,(H,24,27)
PDB

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n/an/a 13n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 5267-5289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01575
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50248420
PNG
(CHEMBL115713)
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n/an/a 18n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 5267-5289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01575
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50248365
PNG
(CHEMBL4090982)
PDB

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



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 5267-5289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01575
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50248364
PNG
(CHEMBL4077381)
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n/an/a 100n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 5267-5289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01575
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50248363
PNG
(CHEMBL4095976)
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n/an/a 280n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 5267-5289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01575
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50248366
PNG
(CHEMBL4072987)
NCI pathway
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n/an/a 1.20E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 5267-5289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01575
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50248365
PNG
(CHEMBL4090982)
NCI pathway
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n/an/a 4.90E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 5267-5289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01575
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50248417
PNG
(CHEMBL4076418)
PDB

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n/an/an/an/a 16n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 5267-5289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01575
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50248418
PNG
(CHEMBL4081304)
PDB

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n/an/an/an/a 15n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 5267-5289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01575
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM192126
PNG
(US9187437, 7)
Show SMILES C(CC1(CCCCC1)c1ccccc1)c1nc(no1)-c1ccccc1
Show InChI InChI=1S/C22H24N2O/c1-4-10-18(11-5-1)21-23-20(25-24-21)14-17-22(15-8-3-9-16-22)19-12-6-2-7-13-19/h1-2,4-7,10-13H,3,8-9,14-17H2
PDB

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n/an/an/an/a 130n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 5267-5289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01575
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM139203
PNG
(US8889668, I33)
Show SMILES COc1ccc(F)cc1-c1noc(n1)-c1ccc(c(C)c1)-c1ccccc1C
Show InChI InChI=1S/C23H19FN2O2/c1-14-6-4-5-7-18(14)19-10-8-16(12-15(19)2)23-25-22(26-28-23)20-13-17(24)9-11-21(20)27-3/h4-13H,1-3H3
PDB

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



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 5267-5289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01575
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM192126
PNG
(US9187437, 7)
Show SMILES C(CC1(CCCCC1)c1ccccc1)c1nc(no1)-c1ccccc1
Show InChI InChI=1S/C22H24N2O/c1-4-10-18(11-5-1)21-23-20(25-24-21)14-17-22(15-8-3-9-16-22)19-12-6-2-7-13-19/h1-2,4-7,10-13H,3,8-9,14-17H2
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n/an/an/an/a 630n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 5267-5289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01575
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50248418
PNG
(CHEMBL4081304)
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n/an/an/an/a>3.10E+4n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 5267-5289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01575
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50248419
PNG
(CHEMBL4100453)
PDB

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n/an/an/an/a 7.5n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




J Med Chem 60: 5267-5289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01575
More data for this
Ligand-Target Pair