BindingDB logo
myBDB logout

BDBM65231 US10166249, Example 562::US9522888, 562

SMILES: CN(C)C(=O)Cc1ccc(C[C@@H]2CCc3cc(ccc3C2)[C@H]2CC[C@](N)(COP(O)(O)=O)C2)cc1

InChI Key: InChIKey=XYNYMNVKTNLBSQ-UELFJHPBNA-N

Data: 2 IC50  6 EC50

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 8 hits for monomerid = 65231   
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))
BDBM65231
PNG
(US10166249, Example 562 | US9522888, 562)
Show SMILES CN(C)C(=O)Cc1ccc(C[C@@H]2CCc3cc(ccc3C2)[C@H]2CC[C@](N)(COP(O)(O)=O)C2)cc1
Show InChI InChI=1/C27H37N2O5P/c1-29(2)26(30)15-20-5-3-19(4-6-20)13-21-7-8-23-16-24(10-9-22(23)14-21)25-11-12-27(28,17-25)18-34-35(31,32)33/h3-6,9-10,16,21,25H,7-8,11-15,17-18,28H2,1-2H3,(H2,31,32,33)/t21-,25-,27+/s2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 550n/an/an/an/a7.525



Bristol-Myers Squibb Co.

US Patent


Assay Description
Membranes were prepared from CHO cells expressing human S1P1. Cells pellets (1x10^9 cells/pellet) were suspended in buffer containing 20 mM HEPES (4-...


US Patent US9522888 (2016)


BindingDB Entry DOI: 10.7270/Q20K27HV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM65231
PNG
(US10166249, Example 562 | US9522888, 562)
Show SMILES CN(C)C(=O)Cc1ccc(C[C@@H]2CCc3cc(ccc3C2)[C@H]2CC[C@](N)(COP(O)(O)=O)C2)cc1
Show InChI InChI=1/C27H37N2O5P/c1-29(2)26(30)15-20-5-3-19(4-6-20)13-21-7-8-23-16-24(10-9-22(23)14-21)25-11-12-27(28,17-25)18-34-35(31,32)33/h3-6,9-10,16,21,25H,7-8,11-15,17-18,28H2,1-2H3,(H2,31,32,33)/t21-,25-,27+/s2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 550n/an/an/a60



Bristol-Myers Squibb Co.

US Patent


Assay Description
Compounds were loaded in a 384 Falcon v-bottom plate (0.5 ul/well in a 11 point, 3-fold dilution). Membranes prepared from S1P1/CHO cells or EDG3-Gal...


US Patent US9522888 (2016)


BindingDB Entry DOI: 10.7270/Q20K27HV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM65231
PNG
(US10166249, Example 562 | US9522888, 562)
Show SMILES CN(C)C(=O)Cc1ccc(C[C@@H]2CCc3cc(ccc3C2)[C@H]2CC[C@](N)(COP(O)(O)=O)C2)cc1
Show InChI InChI=1/C27H37N2O5P/c1-29(2)26(30)15-20-5-3-19(4-6-20)13-21-7-8-23-16-24(10-9-22(23)14-21)25-11-12-27(28,17-25)18-34-35(31,32)33/h3-6,9-10,16,21,25H,7-8,11-15,17-18,28H2,1-2H3,(H2,31,32,33)/t21-,25-,27+/s2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 55n/an/an/a37



Bristol-Myers Squibb Co.

US Patent


Assay Description
hS1P1/CHO cells were plated into BD Amine 384-well plates the day before the assay. On the day of the assay, growth medium was removed and replaced w...


US Patent US9522888 (2016)


BindingDB Entry DOI: 10.7270/Q20K27HV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM65231
PNG
(US10166249, Example 562 | US9522888, 562)
Show SMILES CN(C)C(=O)Cc1ccc(C[C@@H]2CCc3cc(ccc3C2)[C@H]2CC[C@](N)(COP(O)(O)=O)C2)cc1
Show InChI InChI=1/C27H37N2O5P/c1-29(2)26(30)15-20-5-3-19(4-6-20)13-21-7-8-23-16-24(10-9-22(23)14-21)25-11-12-27(28,17-25)18-34-35(31,32)33/h3-6,9-10,16,21,25H,7-8,11-15,17-18,28H2,1-2H3,(H2,31,32,33)/t21-,25-,27+/s2
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/an/an/a>625n/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Compounds were loaded in a 384 Falcon v-bottom plate (0.5 l/well in a 11 point, 3-fold dilution). Membranes prepared from S1P1/CHO cells or EDG3-Gal5...


US Patent US10166249 (2019)


Article DOI: 10.1016/j.bmcl.2007.07.104
BindingDB Entry DOI: 10.7270/Q2S75JCM
More data for this
Ligand-Target Pair
Sphingosine-1-phosphate lyase 1


(Homo sapiens (Human))
BDBM65231
PNG
(US10166249, Example 562 | US9522888, 562)
Show SMILES CN(C)C(=O)Cc1ccc(C[C@@H]2CCc3cc(ccc3C2)[C@H]2CC[C@](N)(COP(O)(O)=O)C2)cc1
Show InChI InChI=1/C27H37N2O5P/c1-29(2)26(30)15-20-5-3-19(4-6-20)13-21-7-8-23-16-24(10-9-22(23)14-21)25-11-12-27(28,17-25)18-34-35(31,32)33/h3-6,9-10,16,21,25H,7-8,11-15,17-18,28H2,1-2H3,(H2,31,32,33)/t21-,25-,27+/s2
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 5.50E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Membranes were prepared from CHO cells expressing human S1P1. Cells pellets (1109 cells/pellet) were suspended in buffer containing 20 mM HEPES (4-(...


US Patent US10166249 (2019)


Article DOI: 10.1016/j.bmcl.2007.07.104
BindingDB Entry DOI: 10.7270/Q2S75JCM
More data for this
Ligand-Target Pair
Sphingosine-1-phosphate lyase 1


(Homo sapiens (Human))
BDBM65231
PNG
(US10166249, Example 562 | US9522888, 562)
Show SMILES CN(C)C(=O)Cc1ccc(C[C@@H]2CCc3cc(ccc3C2)[C@H]2CC[C@](N)(COP(O)(O)=O)C2)cc1
Show InChI InChI=1/C27H37N2O5P/c1-29(2)26(30)15-20-5-3-19(4-6-20)13-21-7-8-23-16-24(10-9-22(23)14-21)25-11-12-27(28,17-25)18-34-35(31,32)33/h3-6,9-10,16,21,25H,7-8,11-15,17-18,28H2,1-2H3,(H2,31,32,33)/t21-,25-,27+/s2
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/an/an/a 5.50E+3n/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Compounds were loaded in a 384 Falcon v-bottom plate (0.5 l/well in a 11 point, 3-fold dilution). Membranes prepared from S1P1/CHO cells or EDG3-Gal5...


US Patent US10166249 (2019)


Article DOI: 10.1016/j.bmcl.2007.07.104
BindingDB Entry DOI: 10.7270/Q2S75JCM
More data for this
Ligand-Target Pair
Sphingosine-1-phosphate lyase 1


(Homo sapiens (Human))
BDBM65231
PNG
(US10166249, Example 562 | US9522888, 562)
Show SMILES CN(C)C(=O)Cc1ccc(C[C@@H]2CCc3cc(ccc3C2)[C@H]2CC[C@](N)(COP(O)(O)=O)C2)cc1
Show InChI InChI=1/C27H37N2O5P/c1-29(2)26(30)15-20-5-3-19(4-6-20)13-21-7-8-23-16-24(10-9-22(23)14-21)25-11-12-27(28,17-25)18-34-35(31,32)33/h3-6,9-10,16,21,25H,7-8,11-15,17-18,28H2,1-2H3,(H2,31,32,33)/t21-,25-,27+/s2
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/an/an/a 55n/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
hS1P1/CHO cells were plated into BD Amine 384-well plates the day before the assay. On the day of the assay, growth medium was removed and replaced w...


US Patent US10166249 (2019)


Article DOI: 10.1016/j.bmcl.2007.07.104
BindingDB Entry DOI: 10.7270/Q2S75JCM
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM65231
PNG
(US10166249, Example 562 | US9522888, 562)
Show SMILES CN(C)C(=O)Cc1ccc(C[C@@H]2CCc3cc(ccc3C2)[C@H]2CC[C@](N)(COP(O)(O)=O)C2)cc1
Show InChI InChI=1/C27H37N2O5P/c1-29(2)26(30)15-20-5-3-19(4-6-20)13-21-7-8-23-16-24(10-9-22(23)14-21)25-11-12-27(28,17-25)18-34-35(31,32)33/h3-6,9-10,16,21,25H,7-8,11-15,17-18,28H2,1-2H3,(H2,31,32,33)/t21-,25-,27+/s2
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a>625n/an/an/a60



Bristol-Myers Squibb Co.

US Patent


Assay Description
Compounds were loaded in a 384 Falcon v-bottom plate (0.5 ul/well in a 11 point, 3-fold dilution). Membranes prepared from S1P1/CHO cells or EDG3-Gal...


US Patent US9522888 (2016)


BindingDB Entry DOI: 10.7270/Q20K27HV
More data for this
Ligand-Target Pair