Found 43 hits with Last Name = 'woodland' and Initial = 'a' 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 |
|---|
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50467024
(CHEMBL4280697)Show SMILES CCC\N=C1/S\C(=C/c2ccc(C(=O)OC)c(Cl)c2)C(=O)N1c1ccccc1C Show InChI InChI=1S/C22H21ClN2O3S/c1-4-11-24-22-25(18-8-6-5-7-14(18)2)20(26)19(29-22)13-15-9-10-16(17(23)12-15)21(27)28-3/h5-10,12-13H,4,11H2,1-3H3/b19-13-,24-22- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of S1PR1 (unknown origin) expressed in CHOK1 cells after 90 mins by beta-arresting recuitment assay |
Bioorg Med Chem Lett 28: 3255-3259 (2018)
Article DOI: 10.1016/j.bmcl.2018.07.044
BindingDB Entry DOI: 10.7270/Q2BG2RPC |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50316768
((Z,Z)-5-[3-Chloro-4-((2S)-2,3-dihydroxy-propoxy)-b...)Show SMILES CCC\N=C1/S\C(=C/c2ccc(OC[C@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C |r| Show InChI InChI=1S/C23H25ClN2O4S/c1-3-10-25-23-26(19-7-5-4-6-15(19)2)22(29)21(31-23)12-16-8-9-20(18(24)11-16)30-14-17(28)13-27/h4-9,11-12,17,27-28H,3,10,13-14H2,1-2H3/b21-12-,25-23-/t17-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of S1PR1 (unknown origin) expressed in CHOK1 cells after 90 mins by beta-arresting recuitment assay |
Bioorg Med Chem Lett 28: 3255-3259 (2018)
Article DOI: 10.1016/j.bmcl.2018.07.044
BindingDB Entry DOI: 10.7270/Q2BG2RPC |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50553299
(CHEMBL4790404)Show SMILES CCC\N=C1/S\C(=C/c2ccc(O)c(Br)c2)C(=O)N1c1ccccc1C | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated ... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.8b00616
BindingDB Entry DOI: 10.7270/Q20868ZH |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50553304
(CHEMBL4748743)Show SMILES CCC\N=C1/S\C(=C/c2ccc(O)c(C)c2)C(=O)N1c1ccccc1C | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated ... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.8b00616
BindingDB Entry DOI: 10.7270/Q20868ZH |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50553297
(CHEMBL4747234)Show SMILES Cc1ccccc1N1C(=O)\C(S\C1=N/CCCF)=C\c1ccc(O)c(Cl)c1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated ... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.8b00616
BindingDB Entry DOI: 10.7270/Q20868ZH |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50553300
(CHEMBL4796729)Show SMILES CCC\N=C1/S\C(=C/c2ccc(O)c(c2)C(F)(F)F)C(=O)N1c1ccccc1C | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated ... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.8b00616
BindingDB Entry DOI: 10.7270/Q20868ZH |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50316771
((Z,Z)-5-(3-Chloro-4-hydroxy-benzylidene)-2-propyli...)Show SMILES CCC\N=C1/S\C(=C/c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1C Show InChI InChI=1S/C20H19ClN2O2S/c1-3-10-22-20-23(16-7-5-4-6-13(16)2)19(25)18(26-20)12-14-8-9-17(24)15(21)11-14/h4-9,11-12,24H,3,10H2,1-2H3/b18-12-,22-20- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated ... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.8b00616
BindingDB Entry DOI: 10.7270/Q20868ZH |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50553289
(CHEMBL4763318)Show SMILES CCC\N=C1/S\C(=C/c2ccc(O)c(Cl)c2)C(=O)N1C1CCOCC1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated ... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.8b00616
BindingDB Entry DOI: 10.7270/Q20868ZH |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50553294
(CHEMBL4759157)Show SMILES Cc1ccccc1N1C(=O)\C(S\C1=N/C1COC1)=C\c1ccc(O)c(Cl)c1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated ... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.8b00616
BindingDB Entry DOI: 10.7270/Q20868ZH |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50553287
(CHEMBL4745979)Show SMILES CCC\N=C1/S\C(=C/c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1OC | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 63 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated ... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.8b00616
BindingDB Entry DOI: 10.7270/Q20868ZH |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50553303
(CHEMBL4748038)Show SMILES CCC\N=C1/S\C(=C/c2ccc(O)cc2)C(=O)N1c1ccccc1C | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 79 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated ... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.8b00616
BindingDB Entry DOI: 10.7270/Q20868ZH |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50553302
(CHEMBL4751870)Show SMILES CCC\N=C1/S\C(=C/c2ccc(O)cn2)C(=O)N1c1ccccc1C | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated ... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.8b00616
BindingDB Entry DOI: 10.7270/Q20868ZH |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50467023
(CHEMBL4287514)Show SMILES CCC\N=C1/S\C(=C/c2ccc(cc2)C(=O)NCCO)C(=O)N1c1ccccc1C Show InChI InChI=1S/C23H25N3O3S/c1-3-12-25-23-26(19-7-5-4-6-16(19)2)22(29)20(30-23)15-17-8-10-18(11-9-17)21(28)24-13-14-27/h4-11,15,27H,3,12-14H2,1-2H3,(H,24,28)/b20-15-,25-23- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of S1PR1 (unknown origin) expressed in CHOK1 cells after 90 mins by beta-arresting recuitment assay |
Bioorg Med Chem Lett 28: 3255-3259 (2018)
Article DOI: 10.1016/j.bmcl.2018.07.044
BindingDB Entry DOI: 10.7270/Q2BG2RPC |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 2
(Homo sapiens (Human)) | BDBM50384600
(CHEMBL2036792 | US9744172, Compound UNC00000563A)Show SMILES CNc1ncc2c(nn(CC3CCC(N)CC3)c2n1)-c1ccc(cc1)N1CCNCC1 |(53.41,-28.01,;54.75,-28.78,;56.08,-28.01,;56.08,-26.46,;57.41,-25.69,;58.74,-26.46,;60.22,-25.98,;61.13,-27.23,;60.22,-28.49,;60.7,-29.95,;59.67,-31.09,;58.16,-30.76,;57.13,-31.9,;57.6,-33.37,;56.56,-34.51,;59.11,-33.69,;60.14,-32.55,;58.75,-28.01,;57.41,-28.78,;60.69,-24.51,;62.2,-24.2,;62.68,-22.74,;61.65,-21.59,;60.13,-21.92,;59.67,-23.38,;62.12,-20.13,;63.62,-19.81,;64.1,-18.35,;63.07,-17.2,;61.56,-17.52,;61.08,-18.99,)| Show InChI InChI=1S/C23H32N8/c1-25-23-27-14-20-21(17-4-8-19(9-5-17)30-12-10-26-11-13-30)29-31(22(20)28-23)15-16-2-6-18(24)7-3-16/h4-5,8-9,14,16,18,26H,2-3,6-7,10-13,15,24H2,1H3,(H,25,27,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 114 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of CDK2 (unknown origin) |
J Med Chem 62: 1180-1202 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01218
BindingDB Entry DOI: 10.7270/Q2ZC867R |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50467022
(CHEMBL4292022)Show SMILES CCC\N=C1/S\C(=C/c2ccc(cc2)C(=O)OCCO)C(=O)N1c1ccccc1C Show InChI InChI=1S/C23H24N2O4S/c1-3-12-24-23-25(19-7-5-4-6-16(19)2)21(27)20(30-23)15-17-8-10-18(11-9-17)22(28)29-14-13-26/h4-11,15,26H,3,12-14H2,1-2H3/b20-15-,24-23- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 126 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of S1PR1 (unknown origin) expressed in CHOK1 cells after 90 mins by beta-arresting recuitment assay |
Bioorg Med Chem Lett 28: 3255-3259 (2018)
Article DOI: 10.1016/j.bmcl.2018.07.044
BindingDB Entry DOI: 10.7270/Q2BG2RPC |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50553288
(CHEMBL4755800)Show SMILES CCC\N=C1/S\C(=C/c2ccc(O)c(Cl)c2)C(=O)N1C(C)C | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 158 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated ... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.8b00616
BindingDB Entry DOI: 10.7270/Q20868ZH |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 4
(Homo sapiens (Human)) | BDBM50384600
(CHEMBL2036792 | US9744172, Compound UNC00000563A)Show SMILES CNc1ncc2c(nn(CC3CCC(N)CC3)c2n1)-c1ccc(cc1)N1CCNCC1 |(53.41,-28.01,;54.75,-28.78,;56.08,-28.01,;56.08,-26.46,;57.41,-25.69,;58.74,-26.46,;60.22,-25.98,;61.13,-27.23,;60.22,-28.49,;60.7,-29.95,;59.67,-31.09,;58.16,-30.76,;57.13,-31.9,;57.6,-33.37,;56.56,-34.51,;59.11,-33.69,;60.14,-32.55,;58.75,-28.01,;57.41,-28.78,;60.69,-24.51,;62.2,-24.2,;62.68,-22.74,;61.65,-21.59,;60.13,-21.92,;59.67,-23.38,;62.12,-20.13,;63.62,-19.81,;64.1,-18.35,;63.07,-17.2,;61.56,-17.52,;61.08,-18.99,)| Show InChI InChI=1S/C23H32N8/c1-25-23-27-14-20-21(17-4-8-19(9-5-17)30-12-10-26-11-13-30)29-31(22(20)28-23)15-16-2-6-18(24)7-3-16/h4-5,8-9,14,16,18,26H,2-3,6-7,10-13,15,24H2,1H3,(H,25,27,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 199 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of CDK4 (unknown origin) |
J Med Chem 62: 1180-1202 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01218
BindingDB Entry DOI: 10.7270/Q2ZC867R |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50553290
(CHEMBL4740803)Show SMILES CCC\N=C1/S\C(=C/c2ccc(O)c(Cl)c2)C(=O)N1C1CCS(=O)(=O)CC1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 200 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated ... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.8b00616
BindingDB Entry DOI: 10.7270/Q20868ZH |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50553295
(CHEMBL4758919)Show SMILES Cc1ccccc1N1C(=O)\C(S\C1=N/C1CC(F)(F)C1)=C\c1ccc(O)c(Cl)c1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 200 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated ... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.8b00616
BindingDB Entry DOI: 10.7270/Q20868ZH |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50553293
(CHEMBL4757599)Show SMILES CCC\N=C1/S\C(=C/c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1O | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 251 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated ... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.8b00616
BindingDB Entry DOI: 10.7270/Q20868ZH |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50467025
(CHEMBL4288608)Show SMILES CCC\N=C1/S\C(=C/c2ccc(cc2)C(=O)OC)C(=O)N1c1ccccc1C Show InChI InChI=1S/C22H22N2O3S/c1-4-13-23-22-24(18-8-6-5-7-15(18)2)20(25)19(28-22)14-16-9-11-17(12-10-16)21(26)27-3/h5-12,14H,4,13H2,1-3H3/b19-14-,23-22- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 316 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of S1PR1 (unknown origin) expressed in CHOK1 cells after 90 mins by beta-arresting recuitment assay |
Bioorg Med Chem Lett 28: 3255-3259 (2018)
Article DOI: 10.1016/j.bmcl.2018.07.044
BindingDB Entry DOI: 10.7270/Q2BG2RPC |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50553296
(CHEMBL4789340)Show SMILES COCC\N=C1/S\C(=C/c2ccc(O)c(Cl)c2)C(=O)N1c1ccccc1C | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 501 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated ... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.8b00616
BindingDB Entry DOI: 10.7270/Q20868ZH |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50553292
(CHEMBL4760357)Show SMILES CCC\N=C1/S\C(=C/c2ccc(O)c(Cl)c2)C(=O)N1C1CC1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 631 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated ... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.8b00616
BindingDB Entry DOI: 10.7270/Q20868ZH |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 3
(Homo sapiens (Human)) | BDBM50553304
(CHEMBL4748743)Show SMILES CCC\N=C1/S\C(=C/c2ccc(O)c(C)c2)C(=O)N1c1ccccc1C | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 794 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Immunomodulatory activity in human S1PR3 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated ... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.8b00616
BindingDB Entry DOI: 10.7270/Q20868ZH |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50553301
(CHEMBL4757038)Show SMILES CCC\N=C1/S\C(=C/c2ccc(O)c(c2)C#N)C(=O)N1c1ccccc1C | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated ... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.8b00616
BindingDB Entry DOI: 10.7270/Q20868ZH |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50553291
(CHEMBL4743676)Show SMILES CCC\N=C1/S\C(=C/c2ccc(O)c(Cl)c2)C(=O)N1C1CCN(C)C(=O)C1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated ... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.8b00616
BindingDB Entry DOI: 10.7270/Q20868ZH |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50467026
(CHEMBL4285254)Show SMILES CCC\N=C1/S\C(=C/c2ccc(cc2)C(O)=O)C(=O)N1c1ccccc1O Show InChI InChI=1S/C20H18N2O4S/c1-2-11-21-20-22(15-5-3-4-6-16(15)23)18(24)17(27-20)12-13-7-9-14(10-8-13)19(25)26/h3-10,12,23H,2,11H2,1H3,(H,25,26)/b17-12-,21-20- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of S1PR1 (unknown origin) expressed in CHOK1 cells after 90 mins by beta-arresting recuitment assay |
Bioorg Med Chem Lett 28: 3255-3259 (2018)
Article DOI: 10.1016/j.bmcl.2018.07.044
BindingDB Entry DOI: 10.7270/Q2BG2RPC |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 3
(Homo sapiens (Human)) | BDBM50553306
(CHEMBL4764124)Show SMILES CCC\N=C1/S\C(=C/c2ccc(OC(C)=O)c(C)c2)C(=O)N1c1ccccc1C | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Immunomodulatory activity in human S1PR3 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated ... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.8b00616
BindingDB Entry DOI: 10.7270/Q20868ZH |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50553305
(CHEMBL4744825)Show SMILES CCC\N=C1/S\C(=C/c2ccc(O)c(c2)C(C)C)C(=O)N1c1ccccc1C | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated ... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.8b00616
BindingDB Entry DOI: 10.7270/Q20868ZH |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50553298
(CHEMBL4793543)Show SMILES Cc1ccccc1N1\C(S\C(=C/c2ccc(O)c(Cl)c2)C1=O)=N\CCO | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated ... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.8b00616
BindingDB Entry DOI: 10.7270/Q20868ZH |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50467021
(CHEMBL4284144)Show SMILES CCC\N=C1/S\C(=C/c2ccc(cc2)C(O)=O)C(=O)N1c1ccccc1C Show InChI InChI=1S/C21H20N2O3S/c1-3-12-22-21-23(17-7-5-4-6-14(17)2)19(24)18(27-21)13-15-8-10-16(11-9-15)20(25)26/h4-11,13H,3,12H2,1-2H3,(H,25,26)/b18-13-,22-21- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of S1PR1 (unknown origin) expressed in CHOK1 cells after 90 mins by beta-arresting recuitment assay |
Bioorg Med Chem Lett 28: 3255-3259 (2018)
Article DOI: 10.1016/j.bmcl.2018.07.044
BindingDB Entry DOI: 10.7270/Q2BG2RPC |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 1
(Homo sapiens (Human)) | BDBM50467027
(CHEMBL4292445)Show SMILES CCC\N=C1/S\C(=C/c2ccc(cc2)C(=O)OCc2oc(=O)oc2C)C(=O)N1c1ccccc1O Show InChI InChI=1S/C25H22N2O7S/c1-3-12-26-24-27(18-6-4-5-7-19(18)28)22(29)21(35-24)13-16-8-10-17(11-9-16)23(30)32-14-20-15(2)33-25(31)34-20/h4-11,13,28H,3,12,14H2,1-2H3/b21-13-,26-24- | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of S1PR1 (unknown origin) expressed in CHOK1 cells after 90 mins by beta-arresting recuitment assay |
Bioorg Med Chem Lett 28: 3255-3259 (2018)
Article DOI: 10.1016/j.bmcl.2018.07.044
BindingDB Entry DOI: 10.7270/Q2BG2RPC |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50517286
(CHEMBL4516798)Show SMILES COc1ccccc1-c1n[nH]c2nc(N[C@H]3CC[C@@H](CC3)NS(=O)(=O)CCC(F)(F)F)nc(OC)c12 |r,wU:15.15,wD:18.22,(27.63,-17.54,;29.14,-17.85,;30.16,-16.7,;29.67,-15.24,;30.7,-14.08,;32.21,-14.4,;32.69,-15.86,;31.66,-17.01,;32.15,-18.46,;31.24,-19.72,;32.16,-20.97,;33.63,-20.48,;34.96,-21.25,;36.3,-20.48,;37.63,-21.25,;38.96,-20.48,;38.95,-18.94,;40.29,-18.17,;41.62,-18.95,;41.62,-20.49,;40.29,-21.25,;42.96,-18.18,;44.29,-18.95,;45.05,-20.28,;43.51,-20.27,;45.63,-18.18,;46.96,-18.96,;48.29,-18.19,;49.51,-17.49,;49.8,-18.76,;48.56,-16.6,;36.29,-18.93,;34.96,-18.17,;34.95,-16.63,;36.29,-15.86,;33.62,-18.94,)| Show InChI InChI=1S/C22H27F3N6O4S/c1-34-16-6-4-3-5-15(16)18-17-19(30-29-18)27-21(28-20(17)35-2)26-13-7-9-14(10-8-13)31-36(32,33)12-11-22(23,24)25/h3-6,13-14,31H,7-12H2,1-2H3,(H2,26,27,28,29,30)/t13-,14- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 6.31E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 20 mins followed by substrate addition and measured afte... |
J Med Chem 62: 1180-1202 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01218
BindingDB Entry DOI: 10.7270/Q2ZC867R |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 4
(Homo sapiens (Human)) | BDBM50553304
(CHEMBL4748743)Show SMILES CCC\N=C1/S\C(=C/c2ccc(O)c(C)c2)C(=O)N1c1ccccc1C | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Immunomodulatory activity in human S1PR4 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated ... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.8b00616
BindingDB Entry DOI: 10.7270/Q20868ZH |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 4
(Homo sapiens (Human)) | BDBM50553306
(CHEMBL4764124)Show SMILES CCC\N=C1/S\C(=C/c2ccc(OC(C)=O)c(C)c2)C(=O)N1c1ccccc1C | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Immunomodulatory activity in human S1PR4 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated ... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.8b00616
BindingDB Entry DOI: 10.7270/Q20868ZH |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 2
(Homo sapiens (Human)) | BDBM50553304
(CHEMBL4748743)Show SMILES CCC\N=C1/S\C(=C/c2ccc(O)c(C)c2)C(=O)N1c1ccccc1C | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Immunomodulatory activity at human S1PR2 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated ... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.8b00616
BindingDB Entry DOI: 10.7270/Q20868ZH |
More data for this
Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 2
(Homo sapiens (Human)) | BDBM50553306
(CHEMBL4764124)Show SMILES CCC\N=C1/S\C(=C/c2ccc(OC(C)=O)c(C)c2)C(=O)N1c1ccccc1C | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Immunomodulatory activity at human S1PR2 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated ... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.8b00616
BindingDB Entry DOI: 10.7270/Q20868ZH |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50517286
(CHEMBL4516798)Show SMILES COc1ccccc1-c1n[nH]c2nc(N[C@H]3CC[C@@H](CC3)NS(=O)(=O)CCC(F)(F)F)nc(OC)c12 |r,wU:15.15,wD:18.22,(27.63,-17.54,;29.14,-17.85,;30.16,-16.7,;29.67,-15.24,;30.7,-14.08,;32.21,-14.4,;32.69,-15.86,;31.66,-17.01,;32.15,-18.46,;31.24,-19.72,;32.16,-20.97,;33.63,-20.48,;34.96,-21.25,;36.3,-20.48,;37.63,-21.25,;38.96,-20.48,;38.95,-18.94,;40.29,-18.17,;41.62,-18.95,;41.62,-20.49,;40.29,-21.25,;42.96,-18.18,;44.29,-18.95,;45.05,-20.28,;43.51,-20.27,;45.63,-18.18,;46.96,-18.96,;48.29,-18.19,;49.51,-17.49,;49.8,-18.76,;48.56,-16.6,;36.29,-18.93,;34.96,-18.17,;34.95,-16.63,;36.29,-15.86,;33.62,-18.94,)| Show InChI InChI=1S/C22H27F3N6O4S/c1-34-16-6-4-3-5-15(16)18-17-19(30-29-18)27-21(28-20(17)35-2)26-13-7-9-14(10-8-13)31-36(32,33)12-11-22(23,24)25/h3-6,13-14,31H,7-12H2,1-2H3,(H2,26,27,28,29,30)/t13-,14- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.75E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
J Med Chem 62: 1180-1202 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01218
BindingDB Entry DOI: 10.7270/Q2ZC867R |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 4
(Homo sapiens (Human)) | BDBM50517285
(CHEMBL4572962)Show SMILES COc1nc(N[C@H]2CC[C@@H](CC2)NS(=O)(=O)CCC(C)C)nc2[nH]nc(N3CCOC[C@H]3C)c12 |r,wU:6.5,wD:9.12,31.33,(12.05,-31.41,;10.72,-32.18,;10.72,-33.72,;12.06,-34.49,;12.06,-36.04,;13.4,-36.81,;14.73,-36.03,;14.71,-34.5,;16.05,-33.73,;17.39,-34.5,;17.38,-36.04,;16.05,-36.81,;18.72,-33.73,;20.05,-34.5,;20.81,-35.83,;19.28,-35.83,;21.39,-33.74,;22.72,-34.51,;24.06,-33.75,;25.39,-34.52,;24.06,-32.21,;10.72,-36.81,;9.39,-36.04,;7.92,-36.52,;7.01,-35.27,;7.91,-34.02,;7.43,-32.56,;8.45,-31.43,;7.97,-29.98,;6.47,-29.66,;5.45,-30.81,;5.93,-32.27,;4.91,-33.42,;9.38,-34.49,)| Show InChI InChI=1S/C22H37N7O4S/c1-14(2)9-12-34(30,31)28-17-7-5-16(6-8-17)23-22-24-19-18(21(25-22)32-4)20(27-26-19)29-10-11-33-13-15(29)3/h14-17,28H,5-13H2,1-4H3,(H2,23,24,25,26,27)/t15-,16-,17-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of human CDK4 by kinobeads-based assay |
J Med Chem 62: 1180-1202 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01218
BindingDB Entry DOI: 10.7270/Q2ZC867R |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50517287
(CHEMBL4563818)Show SMILES C[C@H]1CN(CCO1)c1n[nH]c2nc(N[C@H]3CC[C@@H](CC3)NS(=O)(=O)CCC(F)(F)F)ncc12 |r,wU:14.14,1.0,wD:17.21,(8.54,-1.78,;7.51,-2.93,;7.99,-4.38,;6.97,-5.51,;5.47,-5.22,;4.99,-3.76,;6.01,-2.61,;7.45,-6.97,;6.55,-8.22,;7.46,-9.47,;8.93,-8.99,;10.27,-9.76,;11.6,-8.99,;12.94,-9.75,;14.27,-8.98,;14.25,-7.45,;15.59,-6.68,;16.93,-7.45,;16.92,-8.99,;15.59,-9.76,;18.26,-6.68,;19.59,-7.45,;20.35,-8.78,;18.82,-8.78,;20.93,-6.69,;22.26,-7.46,;23.6,-6.7,;24.82,-5.99,;25.11,-7.27,;23.86,-5.1,;11.6,-7.44,;10.26,-6.67,;8.93,-7.44,)| Show InChI InChI=1S/C19H28F3N7O3S/c1-12-11-29(7-8-32-12)17-15-10-23-18(25-16(15)26-27-17)24-13-2-4-14(5-3-13)28-33(30,31)9-6-19(20,21)22/h10,12-14,28H,2-9,11H2,1H3,(H2,23,24,25,26,27)/t12-,13-,14-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
J Med Chem 62: 1180-1202 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01218
BindingDB Entry DOI: 10.7270/Q2ZC867R |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50517285
(CHEMBL4572962)Show SMILES COc1nc(N[C@H]2CC[C@@H](CC2)NS(=O)(=O)CCC(C)C)nc2[nH]nc(N3CCOC[C@H]3C)c12 |r,wU:6.5,wD:9.12,31.33,(12.05,-31.41,;10.72,-32.18,;10.72,-33.72,;12.06,-34.49,;12.06,-36.04,;13.4,-36.81,;14.73,-36.03,;14.71,-34.5,;16.05,-33.73,;17.39,-34.5,;17.38,-36.04,;16.05,-36.81,;18.72,-33.73,;20.05,-34.5,;20.81,-35.83,;19.28,-35.83,;21.39,-33.74,;22.72,-34.51,;24.06,-33.75,;25.39,-34.52,;24.06,-32.21,;10.72,-36.81,;9.39,-36.04,;7.92,-36.52,;7.01,-35.27,;7.91,-34.02,;7.43,-32.56,;8.45,-31.43,;7.97,-29.98,;6.47,-29.66,;5.45,-30.81,;5.93,-32.27,;4.91,-33.42,;9.38,-34.49,)| Show InChI InChI=1S/C22H37N7O4S/c1-14(2)9-12-34(30,31)28-17-7-5-16(6-8-17)23-22-24-19-18(21(25-22)32-4)20(27-26-19)29-10-11-33-13-15(29)3/h14-17,28H,5-13H2,1-4H3,(H2,23,24,25,26,27)/t15-,16-,17-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
J Med Chem 62: 1180-1202 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01218
BindingDB Entry DOI: 10.7270/Q2ZC867R |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50517285
(CHEMBL4572962)Show SMILES COc1nc(N[C@H]2CC[C@@H](CC2)NS(=O)(=O)CCC(C)C)nc2[nH]nc(N3CCOC[C@H]3C)c12 |r,wU:6.5,wD:9.12,31.33,(12.05,-31.41,;10.72,-32.18,;10.72,-33.72,;12.06,-34.49,;12.06,-36.04,;13.4,-36.81,;14.73,-36.03,;14.71,-34.5,;16.05,-33.73,;17.39,-34.5,;17.38,-36.04,;16.05,-36.81,;18.72,-33.73,;20.05,-34.5,;20.81,-35.83,;19.28,-35.83,;21.39,-33.74,;22.72,-34.51,;24.06,-33.75,;25.39,-34.52,;24.06,-32.21,;10.72,-36.81,;9.39,-36.04,;7.92,-36.52,;7.01,-35.27,;7.91,-34.02,;7.43,-32.56,;8.45,-31.43,;7.97,-29.98,;6.47,-29.66,;5.45,-30.81,;5.93,-32.27,;4.91,-33.42,;9.38,-34.49,)| Show InChI InChI=1S/C22H37N7O4S/c1-14(2)9-12-34(30,31)28-17-7-5-16(6-8-17)23-22-24-19-18(21(25-22)32-4)20(27-26-19)29-10-11-33-13-15(29)3/h14-17,28H,5-13H2,1-4H3,(H2,23,24,25,26,27)/t15-,16-,17-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <3.98E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 20 mins followed by substrate addition and measured afte... |
J Med Chem 62: 1180-1202 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01218
BindingDB Entry DOI: 10.7270/Q2ZC867R |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50517287
(CHEMBL4563818)Show SMILES C[C@H]1CN(CCO1)c1n[nH]c2nc(N[C@H]3CC[C@@H](CC3)NS(=O)(=O)CCC(F)(F)F)ncc12 |r,wU:14.14,1.0,wD:17.21,(8.54,-1.78,;7.51,-2.93,;7.99,-4.38,;6.97,-5.51,;5.47,-5.22,;4.99,-3.76,;6.01,-2.61,;7.45,-6.97,;6.55,-8.22,;7.46,-9.47,;8.93,-8.99,;10.27,-9.76,;11.6,-8.99,;12.94,-9.75,;14.27,-8.98,;14.25,-7.45,;15.59,-6.68,;16.93,-7.45,;16.92,-8.99,;15.59,-9.76,;18.26,-6.68,;19.59,-7.45,;20.35,-8.78,;18.82,-8.78,;20.93,-6.69,;22.26,-7.46,;23.6,-6.7,;24.82,-5.99,;25.11,-7.27,;23.86,-5.1,;11.6,-7.44,;10.26,-6.67,;8.93,-7.44,)| Show InChI InChI=1S/C19H28F3N7O3S/c1-12-11-29(7-8-32-12)17-15-10-23-18(25-16(15)26-27-17)24-13-2-4-14(5-3-13)28-33(30,31)9-6-19(20,21)22/h10,12-14,28H,2-9,11H2,1H3,(H2,23,24,25,26,27)/t12-,13-,14-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <3.98E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Dundee
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 20 mins followed by substrate addition and measured afte... |
J Med Chem 62: 1180-1202 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01218
BindingDB Entry DOI: 10.7270/Q2ZC867R |
More data for this
Ligand-Target Pair | |
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