Found 37 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50419206
(CHEMBL1836170)Show SMILES CC(C)Oc1ncc(cc1C#N)-c1nc(no1)-c1ccc2CCNCCc2c1 Show InChI InChI=1S/C21H21N5O2/c1-13(2)27-20-17(11-22)10-18(12-24-20)21-25-19(26-28-21)16-4-3-14-5-7-23-8-6-15(14)9-16/h3-4,9-10,12-13,23H,5-8H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.16E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of human ERG |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50354138
(CHEMBL1836215)Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc2CN(CCc2c1C)C(CO)CO Show InChI InChI=1S/C25H28N4O4/c1-15(2)32-23-7-5-17(10-19(23)11-26)25-27-24(28-33-25)22-6-4-18-12-29(20(13-30)14-31)9-8-21(18)16(22)3/h4-7,10,15,20,30-31H,8-9,12-14H2,1-3H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50419207
(CHEMBL1836212)Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1cccc2CN(CCOc12)C(CO)CO Show InChI InChI=1S/C24H26N4O5/c1-15(2)32-21-7-6-16(10-18(21)11-25)24-26-23(27-33-24)20-5-3-4-17-12-28(19(13-29)14-30)8-9-31-22(17)20/h3-7,10,15,19,29-30H,8-9,12-14H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6.76E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of human ERG |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50354138
(CHEMBL1836215)Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc2CN(CCc2c1C)C(CO)CO Show InChI InChI=1S/C25H28N4O4/c1-15(2)32-23-7-5-17(10-19(23)11-26)25-27-24(28-33-25)22-6-4-18-12-29(20(13-30)14-31)9-8-21(18)16(22)3/h4-7,10,15,20,30-31H,8-9,12-14H2,1-3H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 using vivid green as substrate |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50419201
(CHEMBL1836171)Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc2CN(CC(=O)N[C@@H](C)CO)CCc2c1C |r| Show InChI InChI=1S/C27H31N5O4/c1-16(2)35-24-8-6-19(11-21(24)12-28)27-30-26(31-36-27)23-7-5-20-13-32(10-9-22(20)18(23)4)14-25(34)29-17(3)15-33/h5-8,11,16-17,33H,9-10,13-15H2,1-4H3,(H,29,34)/t17-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of human ERG |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50419204
(CHEMBL1836213)Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1cnc2CN(CCc2c1C)C(CO)CO Show InChI InChI=1S/C24H27N5O4/c1-14(2)32-22-5-4-16(8-17(22)9-25)24-27-23(28-33-24)20-10-26-21-11-29(18(12-30)13-31)7-6-19(21)15(20)3/h4-5,8,10,14,18,30-31H,6-7,11-13H2,1-3H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.26E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of human ERG |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50354138
(CHEMBL1836215)Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc2CN(CCc2c1C)C(CO)CO Show InChI InChI=1S/C25H28N4O4/c1-15(2)32-23-7-5-17(10-19(23)11-26)25-27-24(28-33-25)22-6-4-18-12-29(20(13-30)14-31)9-8-21(18)16(22)3/h4-7,10,15,20,30-31H,8-9,12-14H2,1-3H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.29E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of human ERG |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50354138
(CHEMBL1836215)Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc2CN(CCc2c1C)C(CO)CO Show InChI InChI=1S/C25H28N4O4/c1-15(2)32-23-7-5-17(10-19(23)11-26)25-27-24(28-33-25)22-6-4-18-12-29(20(13-30)14-31)9-8-21(18)16(22)3/h4-7,10,15,20,30-31H,8-9,12-14H2,1-3H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.53E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 using vivid red as substrate |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50419205
(CHEMBL1836172)Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc2CCN(CCc2c1)C(CO)CO Show InChI InChI=1S/C25H28N4O4/c1-16(2)32-23-6-5-20(12-21(23)13-26)25-27-24(28-33-25)19-4-3-17-7-9-29(22(14-30)15-31)10-8-18(17)11-19/h3-6,11-12,16,22,30-31H,7-10,14-15H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.78E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of human ERG |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50419203
(CHEMBL1836214)Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc2CN(CCc2c1)C(CO)CO Show InChI InChI=1S/C24H26N4O4/c1-15(2)31-22-6-5-18(10-20(22)11-25)24-26-23(27-32-24)17-3-4-19-12-28(21(13-29)14-30)8-7-16(19)9-17/h3-6,9-10,15,21,29-30H,7-8,12-14H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of human ERG |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50354138
(CHEMBL1836215)Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc2CN(CCc2c1C)C(CO)CO Show InChI InChI=1S/C25H28N4O4/c1-15(2)32-23-7-5-17(10-19(23)11-26)25-27-24(28-33-25)22-6-4-18-12-29(20(13-30)14-31)9-8-21(18)16(22)3/h4-7,10,15,20,30-31H,8-9,12-14H2,1-3H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C19 |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50354138
(CHEMBL1836215)Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc2CN(CCc2c1C)C(CO)CO Show InChI InChI=1S/C25H28N4O4/c1-15(2)32-23-7-5-17(10-19(23)11-26)25-27-24(28-33-25)22-6-4-18-12-29(20(13-30)14-31)9-8-21(18)16(22)3/h4-7,10,15,20,30-31H,8-9,12-14H2,1-3H3 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 5
(Homo sapiens (Human)) | BDBM23165
(CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...)Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1 |r| Show InChI InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/m0/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 63.1 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human S1P5 receptor expressed in CHO-K1 aequorin cells assessed as calcium accumulation of by luminescence assay in presence of c... |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 5
(Homo sapiens (Human)) | BDBM50419202
(CHEMBL1836169)Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc2CN(CCC(O)=O)CCc2c1C Show InChI InChI=1S/C25H26N4O4/c1-15(2)32-22-7-5-17(12-19(22)13-26)25-27-24(28-33-25)21-6-4-18-14-29(11-9-23(30)31)10-8-20(18)16(21)3/h4-7,12,15H,8-11,14H2,1-3H3,(H,30,31) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 162 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human S1P5 receptor expressed in CHO-K1 aequorin cells assessed as calcium accumulation of by luminescence assay in presence of c... |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50419201
(CHEMBL1836171)Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc2CN(CC(=O)N[C@@H](C)CO)CCc2c1C |r| Show InChI InChI=1S/C27H31N5O4/c1-16(2)35-24-8-6-19(11-21(24)12-28)27-30-26(31-36-27)23-7-5-20-13-32(10-9-22(20)18(23)4)14-25(34)29-17(3)15-33/h5-8,11,16-17,33H,9-10,13-15H2,1-4H3,(H,29,34)/t17-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.26 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells expressing beta-arrestin 2 after 105 mins by chemi-luminiscence assay |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50419204
(CHEMBL1836213)Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1cnc2CN(CCc2c1C)C(CO)CO Show InChI InChI=1S/C24H27N5O4/c1-14(2)32-22-5-4-16(8-17(22)9-25)24-27-23(28-33-24)20-10-26-21-11-29(18(12-30)13-31)7-6-19(21)15(20)3/h4-5,8,10,14,18,30-31H,6-7,11-13H2,1-3H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 19.9 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells expressing beta-arrestin 2 after 105 mins by chemi-luminiscence assay |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 4
(Homo sapiens (Human)) | BDBM23165
(CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...)Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1 |r| Show InChI InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/m0/s1 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 200 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human S1P4 expressed in CHO-K1 aequorin cells assessed as calcium accumulation of by luminescence assay in presence of cofactor c... |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 3
(Homo sapiens (Human)) | BDBM50419204
(CHEMBL1836213)Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1cnc2CN(CCc2c1C)C(CO)CO Show InChI InChI=1S/C24H27N5O4/c1-14(2)32-22-5-4-16(8-17(22)9-25)24-27-23(28-33-24)20-10-26-21-11-29(18(12-30)13-31)7-6-19(21)15(20)3/h4-5,8,10,14,18,30-31H,6-7,11-13H2,1-3H3 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells assessed as [35S]GTPgammaS binding after 3 hrs by radiometric assay |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 5
(Homo sapiens (Human)) | BDBM50354138
(CHEMBL1836215)Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc2CN(CCc2c1C)C(CO)CO Show InChI InChI=1S/C25H28N4O4/c1-15(2)32-23-7-5-17(10-19(23)11-26)25-27-24(28-33-25)22-6-4-18-12-29(20(13-30)14-31)9-8-21(18)16(22)3/h4-7,10,15,20,30-31H,8-9,12-14H2,1-3H3 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 19.9 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human S1P5 receptor expressed in CHO-K1 aequorin cells assessed as calcium accumulation of by luminescence assay in presence of c... |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 2
(Homo sapiens (Human)) | BDBM50419202
(CHEMBL1836169)Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc2CN(CCC(O)=O)CCc2c1C Show InChI InChI=1S/C25H26N4O4/c1-15(2)32-22-7-5-17(12-19(22)13-26)25-27-24(28-33-25)21-6-4-18-14-29(11-9-23(30)31)10-8-20(18)16(21)3/h4-7,12,15H,8-11,14H2,1-3H3,(H,30,31) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >3.31E+4 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human S1P2 receptor expresssed in yeast MMY24 assessed as conversion of FDGlu to fluorescein after 24 hrs |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 3
(Homo sapiens (Human)) | BDBM50419202
(CHEMBL1836169)Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc2CN(CCC(O)=O)CCc2c1C Show InChI InChI=1S/C25H26N4O4/c1-15(2)32-22-7-5-17(12-19(22)13-26)25-27-24(28-33-25)21-6-4-18-14-29(11-9-23(30)31)10-8-20(18)16(21)3/h4-7,12,15H,8-11,14H2,1-3H3,(H,30,31) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >3.16E+4 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells assessed as [35S]GTPgammaS binding after 3 hrs by radiometric assay |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 3
(Homo sapiens (Human)) | BDBM50419206
(CHEMBL1836170)Show SMILES CC(C)Oc1ncc(cc1C#N)-c1nc(no1)-c1ccc2CCNCCc2c1 Show InChI InChI=1S/C21H21N5O2/c1-13(2)27-20-17(11-22)10-18(12-24-20)21-25-19(26-28-21)16-4-3-14-5-7-23-8-6-15(14)9-16/h3-4,9-10,12-13,23H,5-8H2,1-2H3 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | >3.16E+4 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells assessed as [35S]GTPgammaS binding after 3 hrs by radiometric assay |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50354138
(CHEMBL1836215)Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc2CN(CCc2c1C)C(CO)CO Show InChI InChI=1S/C25H28N4O4/c1-15(2)32-23-7-5-17(10-19(23)11-26)25-27-24(28-33-25)22-6-4-18-12-29(20(13-30)14-31)9-8-21(18)16(22)3/h4-7,10,15,20,30-31H,8-9,12-14H2,1-3H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 3.16 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells expressing beta-arrestin 2 after 105 mins by chemi-luminiscence assay |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 3
(Homo sapiens (Human)) | BDBM50354138
(CHEMBL1836215)Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc2CN(CCc2c1C)C(CO)CO Show InChI InChI=1S/C25H28N4O4/c1-15(2)32-23-7-5-17(10-19(23)11-26)25-27-24(28-33-25)22-6-4-18-12-29(20(13-30)14-31)9-8-21(18)16(22)3/h4-7,10,15,20,30-31H,8-9,12-14H2,1-3H3 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >3.16E+4 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells assessed as [35S]GTPgammaS binding after 3 hrs by radiometric assay |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM23165
(CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...)Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1 |r| Show InChI InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 19.9 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells expressing beta-arrestin 2 after 105 mins by chemi-luminiscence assay |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50419202
(CHEMBL1836169)Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc2CN(CCC(O)=O)CCc2c1C Show InChI InChI=1S/C25H26N4O4/c1-15(2)32-22-7-5-17(12-19(22)13-26)25-27-24(28-33-25)21-6-4-18-14-29(11-9-23(30)31)10-8-20(18)16(21)3/h4-7,12,15H,8-11,14H2,1-3H3,(H,30,31) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 5.62 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells expressing beta-arrestin 2 after 105 mins by chemi-luminiscence assay |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 2
(Homo sapiens (Human)) | BDBM23165
(CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...)Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1 |r| Show InChI InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/m0/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >3.16E+4 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human S1P2 receptor expresssed in yeast MMY24 assessed as conversion of FDGlu to fluorescein after 24 hrs |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 3
(Homo sapiens (Human)) | BDBM50419203
(CHEMBL1836214)Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc2CN(CCc2c1)C(CO)CO Show InChI InChI=1S/C24H26N4O4/c1-15(2)31-22-6-5-18(10-20(22)11-25)24-26-23(27-32-24)17-3-4-19-12-28(21(13-29)14-30)8-7-16(19)9-17/h3-6,9-10,15,21,29-30H,7-8,12-14H2,1-2H3 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 6.31E+3 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells assessed as [35S]GTPgammaS binding after 3 hrs by radiometric assay |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50419206
(CHEMBL1836170)Show SMILES CC(C)Oc1ncc(cc1C#N)-c1nc(no1)-c1ccc2CCNCCc2c1 Show InChI InChI=1S/C21H21N5O2/c1-13(2)27-20-17(11-22)10-18(12-24-20)21-25-19(26-28-21)16-4-3-14-5-7-23-8-6-15(14)9-16/h3-4,9-10,12-13,23H,5-8H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 19.9 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells expressing beta-arrestin 2 after 105 mins by chemi-luminiscence assay |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50419205
(CHEMBL1836172)Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc2CCN(CCc2c1)C(CO)CO Show InChI InChI=1S/C25H28N4O4/c1-16(2)32-23-6-5-20(12-21(23)13-26)25-27-24(28-33-25)19-4-3-17-7-9-29(22(14-30)15-31)10-8-18(17)11-19/h3-6,11-12,16,22,30-31H,7-10,14-15H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 19.9 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells expressing beta-arrestin 2 after 105 mins by chemi-luminiscence assay |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 3
(Homo sapiens (Human)) | BDBM23165
(CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...)Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1 |r| Show InChI InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/m0/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 5.01 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells assessed as [35S]GTPgammaS binding after 3 hrs by radiometric assay |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Sphingosine 1-phosphate receptor 4
(Homo sapiens (Human)) | BDBM50419202
(CHEMBL1836169)Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc2CN(CCC(O)=O)CCc2c1C Show InChI InChI=1S/C25H26N4O4/c1-15(2)32-22-7-5-17(12-19(22)13-26)25-27-24(28-33-25)21-6-4-18-14-29(11-9-23(30)31)10-8-20(18)16(21)3/h4-7,12,15H,8-11,14H2,1-3H3,(H,30,31) | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >4.17E+4 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human S1P4 expressed in CHO-K1 aequorin cells assessed as calcium accumulation of by luminescence assay in presence of cofactor c... |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 3
(Homo sapiens (Human)) | BDBM50419207
(CHEMBL1836212)Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1cccc2CN(CCOc12)C(CO)CO Show InChI InChI=1S/C24H26N4O5/c1-15(2)32-21-7-6-16(10-18(21)11-25)24-26-23(27-33-24)20-5-3-4-17-12-28(19(13-29)14-30)8-9-31-22(17)20/h3-7,10,15,19,29-30H,8-9,12-14H2,1-2H3 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >3.16E+4 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells assessed as [35S]GTPgammaS binding after 3 hrs by radiometric assay |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50419203
(CHEMBL1836214)Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc2CN(CCc2c1)C(CO)CO Show InChI InChI=1S/C24H26N4O4/c1-15(2)31-22-6-5-18(10-20(22)11-25)24-26-23(27-32-24)17-3-4-19-12-28(21(13-29)14-30)8-7-16(19)9-17/h3-6,9-10,15,21,29-30H,7-8,12-14H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 7.94 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells expressing beta-arrestin 2 after 105 mins by chemi-luminiscence assay |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50419207
(CHEMBL1836212)Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1cccc2CN(CCOc12)C(CO)CO Show InChI InChI=1S/C24H26N4O5/c1-15(2)32-21-7-6-16(10-18(21)11-25)24-26-23(27-33-24)20-5-3-4-17-12-28(19(13-29)14-30)8-9-31-22(17)20/h3-7,10,15,19,29-30H,8-9,12-14H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 19.9 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells expressing beta-arrestin 2 after 105 mins by chemi-luminiscence assay |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 3
(Homo sapiens (Human)) | BDBM50419205
(CHEMBL1836172)Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc2CCN(CCc2c1)C(CO)CO Show InChI InChI=1S/C25H28N4O4/c1-16(2)32-23-6-5-20(12-21(23)13-26)25-27-24(28-33-25)19-4-3-17-7-9-29(22(14-30)15-31)10-8-18(17)11-19/h3-6,11-12,16,22,30-31H,7-10,14-15H2,1-2H3 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.58E+4 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells assessed as [35S]GTPgammaS binding after 3 hrs by radiometric assay |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 3
(Homo sapiens (Human)) | BDBM50419201
(CHEMBL1836171)Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc2CN(CC(=O)N[C@@H](C)CO)CCc2c1C |r| Show InChI InChI=1S/C27H31N5O4/c1-16(2)35-24-8-6-19(11-21(24)12-28)27-30-26(31-36-27)23-7-5-20-13-32(10-9-22(20)18(23)4)14-25(34)29-17(3)15-33/h5-8,11,16-17,33H,9-10,13-15H2,1-4H3,(H,29,34)/t17-/m0/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 2.51E+4 | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells assessed as [35S]GTPgammaS binding after 3 hrs by radiometric assay |
J Med Chem 54: 6724-33 (2011)
Article DOI: 10.1021/jm200609t
BindingDB Entry DOI: 10.7270/Q27P8ZSM |
More data for this
Ligand-Target Pair | |
Search and Browse
