BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 1268 hits from Actelion Pharmaceuticals Ltd   
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
Orexin receptor 1


(Homo sapiens (Human))
BDBM50108620
PNG
(CHEMBL3597953)
Show SMILES Cc1nc(C(=O)N2CCCC[C@H]2CCOc2ccc(F)cc2)c(s1)-c1ccccc1
Show InChI InChI=1S/C24H25FN2O2S/c1-17-26-22(23(30-17)18-7-3-2-4-8-18)24(28)27-15-6-5-9-20(27)14-16-29-21-12-10-19(25)11-13-21/h2-4,7-8,10-13,20H,5-6,9,14-16H2,1H3/t20-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.0600n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at orexin-1 receptor (unknown origin)


Bioorg Med Chem Lett 25: 2875-87 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.012
BindingDB Entry DOI: 10.7270/Q2BZ67T9
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM104692
PNG
(US8569311, E-5)
Show SMILES C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1ncccn1
Show InChI InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
0.300n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at orexin-2 receptor (unknown origin)


Bioorg Med Chem Lett 25: 2875-87 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.012
BindingDB Entry DOI: 10.7270/Q2BZ67T9
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50028059
PNG
(CHEMBL3338866)
Show SMILES COc1ccc(CNC(=O)c2cc(cnc2-c2ccccn2)-c2cncc(Cl)c2)nc1OC
Show InChI InChI=1S/C24H20ClN5O3/c1-32-21-7-6-18(30-24(21)33-2)14-29-23(31)19-10-16(15-9-17(25)13-26-11-15)12-28-22(19)20-5-3-4-8-27-20/h3-13H,14H2,1-2H3,(H,29,31)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.5n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1[3H]-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human orexin-2...


Bioorg Med Chem Lett 25: 2875-87 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.012
BindingDB Entry DOI: 10.7270/Q2BZ67T9
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50108620
PNG
(CHEMBL3597953)
Show SMILES Cc1nc(C(=O)N2CCCC[C@H]2CCOc2ccc(F)cc2)c(s1)-c1ccccc1
Show InChI InChI=1S/C24H25FN2O2S/c1-17-26-22(23(30-17)18-7-3-2-4-8-18)24(28)27-15-6-5-9-20(27)14-16-29-21-12-10-19(25)11-13-21/h2-4,7-8,10-13,20H,5-6,9,14-16H2,1H3/t20-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
1n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at orexin-2 receptor (unknown origin)


Bioorg Med Chem Lett 25: 2875-87 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.012
BindingDB Entry DOI: 10.7270/Q2BZ67T9
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM104692
PNG
(US8569311, E-5)
Show SMILES C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1ncccn1
Show InChI InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
2.5n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at orexin-1 receptor (unknown origin)


Bioorg Med Chem Lett 25: 2875-87 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.012
BindingDB Entry DOI: 10.7270/Q2BZ67T9
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50108618
PNG
(CHEMBL3597955)
Show SMILES CCN(CCCOc1ccc(F)cc1)C(=O)c1nc(C)sc1-c1ccccc1
Show InChI InChI=1S/C22H23FN2O2S/c1-3-25(14-7-15-27-19-12-10-18(23)11-13-19)22(26)20-21(28-16(2)24-20)17-8-5-4-6-9-17/h4-6,8-13H,3,7,14-15H2,1-2H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
4n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at orexin-2 receptor (unknown origin)


Bioorg Med Chem Lett 25: 2875-87 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.012
BindingDB Entry DOI: 10.7270/Q2BZ67T9
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50108626
PNG
(CHEMBL3597968)
Show SMILES FC(F)(F)c1cnc(N[C@@H]2CC3CCC2N(C3)C(=O)c2ccccc2-c2ncccn2)cn1
Show InChI InChI=1S/C23H21F3N6O/c24-23(25,26)19-11-30-20(12-29-19)31-17-10-14-6-7-18(17)32(13-14)22(33)16-5-2-1-4-15(16)21-27-8-3-9-28-21/h1-5,8-9,11-12,14,17-18H,6-7,10,13H2,(H,30,31)/t14?,17-,18?/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
4n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin-1 receptor expressed in CFiQ cells assessed as inhibition of orexin-A-induced Ca2+ release preincubated for 15 to...


Bioorg Med Chem Lett 25: 2875-87 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.012
BindingDB Entry DOI: 10.7270/Q2BZ67T9
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50108627
PNG
(CHEMBL3597951)
Show SMILES Fc1ccc(cc1)S(=O)(=O)N(Cc1ncc[nH]1)c1ccccc1-c1ccccc1
Show InChI InChI=1S/C22H18FN3O2S/c23-18-10-12-19(13-11-18)29(27,28)26(16-22-24-14-15-25-22)21-9-5-4-8-20(21)17-6-2-1-3-7-17/h1-15H,16H2,(H,24,25)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
4.5n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human orexin-2 receptor


Bioorg Med Chem Lett 25: 2875-87 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.012
BindingDB Entry DOI: 10.7270/Q2BZ67T9
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50108618
PNG
(CHEMBL3597955)
Show SMILES CCN(CCCOc1ccc(F)cc1)C(=O)c1nc(C)sc1-c1ccccc1
Show InChI InChI=1S/C22H23FN2O2S/c1-3-25(14-7-15-27-19-12-10-18(23)11-13-19)22(26)20-21(28-16(2)24-20)17-8-5-4-6-9-17/h4-6,8-13H,3,7,14-15H2,1-2H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
8n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at orexin-1 receptor (unknown origin)


Bioorg Med Chem Lett 25: 2875-87 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.012
BindingDB Entry DOI: 10.7270/Q2BZ67T9
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM175115
PNG
(US9115117, 17)
Show SMILES C[C@H]1[C@@H](CCCN1C(=O)c1cc(Cl)ccc1-n1nccn1)Nc1ccc(cn1)C(F)(F)F
Show InChI InChI=1S/C21H20ClF3N6O/c1-13-17(29-19-7-4-14(12-26-19)21(23,24)25)3-2-10-30(13)20(32)16-11-15(22)5-6-18(16)31-27-8-9-28-31/h4-9,11-13,17H,2-3,10H2,1H3,(H,26,29)/t13-,17+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
8n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin-1 receptor expressed in CFiQ cells assessed as inhibition of orexin-A-induced Ca2+ release preincubated for 15 to...


Bioorg Med Chem Lett 25: 2875-87 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.012
BindingDB Entry DOI: 10.7270/Q2BZ67T9
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM118454
PNG
(US8653263, 107)
Show SMILES Cc1cc(C)nc(n1)N1CC2CN(CC2C1)C(=O)c1c(F)cccc1-n1nccn1
Show InChI InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
9n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]EMPA from human orexin-2 receptor expressed in HEK293 cells after 60 mins by scintillation counting analysis


Bioorg Med Chem Lett 25: 2875-87 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.012
BindingDB Entry DOI: 10.7270/Q2BZ67T9
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50108624
PNG
(CHEMBL3597966)
Show SMILES Fc1ccc(OC[C@@H]2CC3CCC2N3C(=O)c2ccccc2-c2cccs2)nc1
Show InChI InChI=1S/C23H21FN2O2S/c24-16-7-10-22(25-13-16)28-14-15-12-17-8-9-20(15)26(17)23(27)19-5-2-1-4-18(19)21-6-3-11-29-21/h1-7,10-11,13,15,17,20H,8-9,12,14H2/t15-,17?,20?/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
10n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin-1 receptor expressed in CFiQ cells assessed as inhibition of orexin-A-induced Ca2+ release preincubated for 15 to...


Bioorg Med Chem Lett 25: 2875-87 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.012
BindingDB Entry DOI: 10.7270/Q2BZ67T9
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50108625
PNG
(CHEMBL3597967)
Show SMILES Fc1ccc(O[C@@H]2CC3CC2N(C3)C(=O)c2ccccc2-n2nccn2)nc1
Show InChI InChI=1S/C20H18FN5O2/c21-14-5-6-19(22-11-14)28-18-10-13-9-17(18)25(12-13)20(27)15-3-1-2-4-16(15)26-23-7-8-24-26/h1-8,11,13,17-18H,9-10,12H2/t13?,17?,18-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
12n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin-1 receptor expressed in CFiQ cells assessed as inhibition of orexin-A-induced Ca2+ release preincubated for 15 to...


Bioorg Med Chem Lett 25: 2875-87 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.012
BindingDB Entry DOI: 10.7270/Q2BZ67T9
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50108624
PNG
(CHEMBL3597966)
Show SMILES Fc1ccc(OC[C@@H]2CC3CCC2N3C(=O)c2ccccc2-c2cccs2)nc1
Show InChI InChI=1S/C23H21FN2O2S/c24-16-7-10-22(25-13-16)28-14-15-12-17-8-9-20(15)26(17)23(27)19-5-2-1-4-18(19)21-6-3-11-29-21/h1-7,10-11,13,15,17,20H,8-9,12,14H2/t15-,17?,20?/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
12n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin-2 receptor expressed in human PFSK-1 cells assessed as inhibition of orexin-B-induced Ca2+ release preincubated f...


Bioorg Med Chem Lett 25: 2875-87 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.012
BindingDB Entry DOI: 10.7270/Q2BZ67T9
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM175203
PNG
(US9115117, 112)
Show SMILES C[C@H]1[C@@H](CCCN1C(=O)c1ccc(C)cc1-n1nccn1)Oc1ccc(cn1)C(F)(F)F
Show InChI InChI=1S/C22H22F3N5O2/c1-14-5-7-17(18(12-14)30-27-9-10-28-30)21(31)29-11-3-4-19(15(29)2)32-20-8-6-16(13-26-20)22(23,24)25/h5-10,12-13,15,19H,3-4,11H2,1-2H3/t15-,19+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
12n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin-1 receptor expressed in CFiQ cells assessed as inhibition of orexin-A-induced Ca2+ release preincubated for 15 to...


Bioorg Med Chem Lett 25: 2875-87 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.012
BindingDB Entry DOI: 10.7270/Q2BZ67T9
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50108623
PNG
(CHEMBL3597965)
Show SMILES FC(F)(F)c1cnc(N[C@@H]2CC3CCC2N3C(=O)c2ccccc2-c2ncccn2)cn1
Show InChI InChI=1S/C22H19F3N6O/c23-22(24,25)18-11-29-19(12-28-18)30-16-10-13-6-7-17(16)31(13)21(32)15-5-2-1-4-14(15)20-26-8-3-9-27-20/h1-5,8-9,11-13,16-17H,6-7,10H2,(H,29,30)/t13?,16-,17?/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
19n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin-1 receptor expressed in CFiQ cells assessed as inhibition of orexin-A-induced Ca2+ release preincubated for 15 to...


Bioorg Med Chem Lett 25: 2875-87 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.012
BindingDB Entry DOI: 10.7270/Q2BZ67T9
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50108619
PNG
(CHEMBL3597954)
Show SMILES Cc1nc(C(=O)N2CCC[C@@H](COc3ccc(F)cc3)C2)c(s1)-c1ccccc1
Show InChI InChI=1S/C23H23FN2O2S/c1-16-25-21(22(29-16)18-7-3-2-4-8-18)23(27)26-13-5-6-17(14-26)15-28-20-11-9-19(24)10-12-20/h2-4,7-12,17H,5-6,13-15H2,1H3/t17-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
23n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at orexin-1 receptor (unknown origin)


Bioorg Med Chem Lett 25: 2875-87 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.012
BindingDB Entry DOI: 10.7270/Q2BZ67T9
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50108619
PNG
(CHEMBL3597954)
Show SMILES Cc1nc(C(=O)N2CCC[C@@H](COc3ccc(F)cc3)C2)c(s1)-c1ccccc1
Show InChI InChI=1S/C23H23FN2O2S/c1-16-25-21(22(29-16)18-7-3-2-4-8-18)23(27)26-13-5-6-17(14-26)15-28-20-11-9-19(24)10-12-20/h2-4,7-12,17H,5-6,13-15H2,1H3/t17-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
44n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at orexin-2 receptor (unknown origin)


Bioorg Med Chem Lett 25: 2875-87 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.012
BindingDB Entry DOI: 10.7270/Q2BZ67T9
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50108626
PNG
(CHEMBL3597968)
Show SMILES FC(F)(F)c1cnc(N[C@@H]2CC3CCC2N(C3)C(=O)c2ccccc2-c2ncccn2)cn1
Show InChI InChI=1S/C23H21F3N6O/c24-23(25,26)19-11-30-20(12-29-19)31-17-10-14-6-7-18(17)32(13-14)22(33)16-5-2-1-4-15(16)21-27-8-3-9-28-21/h1-5,8-9,11-12,14,17-18H,6-7,10,13H2,(H,30,31)/t14?,17-,18?/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
189n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin-2 receptor expressed in human PFSK-1 cells assessed as inhibition of orexin-B-induced Ca2+ release preincubated f...


Bioorg Med Chem Lett 25: 2875-87 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.012
BindingDB Entry DOI: 10.7270/Q2BZ67T9
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM175115
PNG
(US9115117, 17)
Show SMILES C[C@H]1[C@@H](CCCN1C(=O)c1cc(Cl)ccc1-n1nccn1)Nc1ccc(cn1)C(F)(F)F
Show InChI InChI=1S/C21H20ClF3N6O/c1-13-17(29-19-7-4-14(12-26-19)21(23,24)25)3-2-10-30(13)20(32)16-11-15(22)5-6-18(16)31-27-8-9-28-31/h4-9,11-13,17H,2-3,10H2,1H3,(H,26,29)/t13-,17+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
221n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin-2 receptor expressed in human PFSK-1 cells assessed as inhibition of orexin-B-induced Ca2+ release preincubated f...


Bioorg Med Chem Lett 25: 2875-87 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.012
BindingDB Entry DOI: 10.7270/Q2BZ67T9
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50108627
PNG
(CHEMBL3597951)
Show SMILES Fc1ccc(cc1)S(=O)(=O)N(Cc1ncc[nH]1)c1ccccc1-c1ccccc1
Show InChI InChI=1S/C22H18FN3O2S/c23-18-10-12-19(13-11-18)29(27,28)26(16-22-24-14-15-25-22)21-9-5-4-8-20(21)17-6-2-1-3-7-17/h1-15H,16H2,(H,24,25)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
393n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human orexin-1 receptor


Bioorg Med Chem Lett 25: 2875-87 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.012
BindingDB Entry DOI: 10.7270/Q2BZ67T9
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM175203
PNG
(US9115117, 112)
Show SMILES C[C@H]1[C@@H](CCCN1C(=O)c1ccc(C)cc1-n1nccn1)Oc1ccc(cn1)C(F)(F)F
Show InChI InChI=1S/C22H22F3N5O2/c1-14-5-7-17(18(12-14)30-27-9-10-28-30)21(31)29-11-3-4-19(15(29)2)32-20-8-6-16(13-26-20)22(23,24)25/h5-10,12-13,15,19H,3-4,11H2,1-2H3/t15-,19+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
562n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin-2 receptor expressed in human PFSK-1 cells assessed as inhibition of orexin-B-induced Ca2+ release preincubated f...


Bioorg Med Chem Lett 25: 2875-87 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.012
BindingDB Entry DOI: 10.7270/Q2BZ67T9
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50108623
PNG
(CHEMBL3597965)
Show SMILES FC(F)(F)c1cnc(N[C@@H]2CC3CCC2N3C(=O)c2ccccc2-c2ncccn2)cn1
Show InChI InChI=1S/C22H19F3N6O/c23-22(24,25)18-11-29-19(12-28-18)30-16-10-13-6-7-17(16)31(13)21(32)15-5-2-1-4-14(15)20-26-8-3-9-27-20/h1-5,8-9,11-13,16-17H,6-7,10H2,(H,29,30)/t13?,16-,17?/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
571n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin-2 receptor expressed in human PFSK-1 cells assessed as inhibition of orexin-B-induced Ca2+ release preincubated f...


Bioorg Med Chem Lett 25: 2875-87 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.012
BindingDB Entry DOI: 10.7270/Q2BZ67T9
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50108625
PNG
(CHEMBL3597967)
Show SMILES Fc1ccc(O[C@@H]2CC3CC2N(C3)C(=O)c2ccccc2-n2nccn2)nc1
Show InChI InChI=1S/C20H18FN5O2/c21-14-5-6-19(22-11-14)28-18-10-13-9-17(18)25(12-13)20(27)15-3-1-2-4-16(15)26-23-7-8-24-26/h1-8,11,13,17-18H,9-10,12H2/t13?,17?,18-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
800n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human orexin-2 receptor expressed in human PFSK-1 cells assessed as inhibition of orexin-B-induced Ca2+ release preincubated f...


Bioorg Med Chem Lett 25: 2875-87 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.012
BindingDB Entry DOI: 10.7270/Q2BZ67T9
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM118454
PNG
(US8653263, 107)
Show SMILES Cc1cc(C)nc(n1)N1CC2CN(CC2C1)C(=O)c1c(F)cccc1-n1nccn1
Show InChI InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
1.28E+3n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-(l-(5-(2-fluoro-phenyl)-2-methyl-thiazol-4-yl)-l-((S)-2-(5-phenyl-(l,3,4)oxadiazol-2-ylmethyl)-pyrrolidin-l-yl)-methanone from h...


Bioorg Med Chem Lett 25: 2875-87 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.012
BindingDB Entry DOI: 10.7270/Q2BZ67T9
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50028059
PNG
(CHEMBL3338866)
Show SMILES COc1ccc(CNC(=O)c2cc(cnc2-c2ccccn2)-c2cncc(Cl)c2)nc1OC
Show InChI InChI=1S/C24H20ClN5O3/c1-32-21-7-6-18(30-24(21)33-2)14-29-23(31)19-10-16(15-9-17(25)13-26-11-15)12-28-22(19)20-5-3-4-8-27-20/h3-13H,14H2,1-2H3,(H,29,31)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.58E+3n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human orexin-1 receptor expressed in CHO cell membranes after 3 hrs by radioligand displacement assay


Bioorg Med Chem Lett 25: 2875-87 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.012
BindingDB Entry DOI: 10.7270/Q2BZ67T9
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50328867
PNG
(CHEMBL1269698 | rac-5-chloro-4-((N-cyclopropyl-4-(...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)C2CNCCC2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(Cl)c[n+]1[O-]
Show InChI InChI=1S/C34H40Cl3N3O5/c1-22-16-30(35)33(31(36)17-22)45-15-14-44-27-9-5-23(6-10-27)28-11-12-38-19-29(28)34(41)39(25-7-8-25)20-24-18-26(4-3-13-43-2)40(42)21-32(24)37/h5-6,9-10,16-18,21,25,28-29,38H,3-4,7-8,11-15,19-20H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.0400n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in buffer


Bioorg Med Chem Lett 20: 6286-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.086
BindingDB Entry DOI: 10.7270/Q2WD40T3
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50328846
PNG
((3R,4S)-N-(2-chloro-5-(2-(2,2-difluoroethylamino)e...)
Show SMILES Cc1cc(Cl)c(OCCOc2ccc(cc2)[C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CCNCC(F)F)ccc2Cl)C2CC2)c(Cl)c1
Show InChI InChI=1S/C35H40Cl3F2N3O3/c1-22-16-31(37)34(32(38)17-22)46-15-14-45-27-7-3-24(4-8-27)28-11-13-41-19-29(28)35(44)43(26-5-6-26)21-25-18-23(2-9-30(25)36)10-12-42-20-33(39)40/h2-4,7-9,16-18,26,28-29,33,41-42H,5-6,10-15,19-21H2,1H3/t28-,29+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.0500n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in buffer


Bioorg Med Chem Lett 20: 6286-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.086
BindingDB Entry DOI: 10.7270/Q2WD40T3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50328916
PNG
((3R,4S)-4-(6-((3-(2-chloro-3,6-difluorophenyl)isox...)
Show SMILES COCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(no3)-c3c(F)ccc(F)c3Cl)nc2)c1
Show InChI InChI=1S/C34H34Cl2F2N4O4/c1-44-13-11-20-2-6-27(35)22(14-20)18-42(23-4-5-23)34(43)26-17-39-12-10-25(26)21-3-9-31(40-16-21)45-19-24-15-30(41-46-24)32-28(37)7-8-29(38)33(32)36/h2-3,6-9,14-16,23,25-26,39H,4-5,10-13,17-19H2,1H3/t25-,26+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.0500n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in buffer


Bioorg Med Chem Lett 20: 6291-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.087
BindingDB Entry DOI: 10.7270/Q2H70G2C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50328908
PNG
(CHEMBL1269746 | methyl 4-chloro-3-(((3R,4S)-N-cycl...)
Show SMILES COC(=O)NCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)c1
Show InChI InChI=1S/C33H37Cl3N4O5/c1-20-13-28(35)31(29(36)14-20)45-12-11-44-30-8-4-22(17-38-30)25-9-10-37-18-26(25)32(41)40(24-5-6-24)19-23-15-21(3-7-27(23)34)16-39-33(42)43-2/h3-4,7-8,13-15,17,24-26,37H,5-6,9-12,16,18-19H2,1-2H3,(H,39,42)/t25-,26+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.0500n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in buffer


Bioorg Med Chem Lett 20: 6291-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.087
BindingDB Entry DOI: 10.7270/Q2H70G2C
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50328905
PNG
((3R,4S)-N-(2-chloro-5-(2-methoxyethyl)benzyl)-N-cy...)
Show SMILES COCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)c1
Show InChI InChI=1S/C33H38Cl3N3O4/c1-21-15-29(35)32(30(36)16-21)43-14-13-42-31-8-4-23(18-38-31)26-9-11-37-19-27(26)33(40)39(25-5-6-25)20-24-17-22(10-12-41-2)3-7-28(24)34/h3-4,7-8,15-18,25-27,37H,5-6,9-14,19-20H2,1-2H3/t26-,27+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.0700n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in buffer


Bioorg Med Chem Lett 20: 6291-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.087
BindingDB Entry DOI: 10.7270/Q2H70G2C
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50328910
PNG
(5-chloro-4-(((3R,4S)-N-cyclopropyl-4-(6-(2-(2,6-di...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)c(Cl)c[n+]1[O-]
Show InChI InChI=1S/C33H39Cl3N4O5/c1-21-14-28(34)32(29(35)15-21)45-13-12-44-31-8-5-22(17-38-31)26-9-10-37-18-27(26)33(41)39(24-6-7-24)19-23-16-25(4-3-11-43-2)40(42)20-30(23)36/h5,8,14-17,20,24,26-27,37H,3-4,6-7,9-13,18-19H2,1-2H3/t26-,27+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.0800n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in buffer


Bioorg Med Chem Lett 20: 6291-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.087
BindingDB Entry DOI: 10.7270/Q2H70G2C
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50328906
PNG
((3R,4S)-N-(5-(2-acetamidoethyl)-2-chlorobenzyl)-N-...)
Show SMILES CC(=O)NCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)c1
Show InChI InChI=1S/C34H39Cl3N4O4/c1-21-15-30(36)33(31(37)16-21)45-14-13-44-32-8-4-24(18-40-32)27-10-11-38-19-28(27)34(43)41(26-5-6-26)20-25-17-23(3-7-29(25)35)9-12-39-22(2)42/h3-4,7-8,15-18,26-28,38H,5-6,9-14,19-20H2,1-2H3,(H,39,42)/t27-,28+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.0800n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in buffer


Bioorg Med Chem Lett 20: 6291-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.087
BindingDB Entry DOI: 10.7270/Q2H70G2C
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50328861
PNG
(CHEMBL1269696 | methyl 4-chloro-3-(((3R,4S)-N-cycl...)
Show SMILES COC(=O)NCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1
Show InChI InChI=1S/C34H38Cl3N3O5/c1-21-15-30(36)32(31(37)16-21)45-14-13-44-26-8-4-23(5-9-26)27-11-12-38-19-28(27)33(41)40(25-6-7-25)20-24-17-22(3-10-29(24)35)18-39-34(42)43-2/h3-5,8-10,15-17,25,27-28,38H,6-7,11-14,18-20H2,1-2H3,(H,39,42)/t27-,28+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.0900n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in buffer


Bioorg Med Chem Lett 20: 6286-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.086
BindingDB Entry DOI: 10.7270/Q2WD40T3
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50328911
PNG
((3R,4S)-N-(5-(2-acetamidoethyl)-2-chlorobenzyl)-4-...)
Show SMILES CC(=O)NCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(no3)-c3c(F)ccc(F)c3Cl)cc2)c1
Show InChI InChI=1S/C36H36Cl2F2N4O4/c1-21(45)42-15-12-22-2-9-30(37)24(16-22)19-44(25-5-6-25)36(46)29-18-41-14-13-28(29)23-3-7-26(8-4-23)47-20-27-17-33(43-48-27)34-31(39)10-11-32(40)35(34)38/h2-4,7-11,16-17,25,28-29,41H,5-6,12-15,18-20H2,1H3,(H,42,45)/t28-,29+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.0900n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in buffer


Bioorg Med Chem Lett 20: 6291-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.087
BindingDB Entry DOI: 10.7270/Q2H70G2C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50328861
PNG
(CHEMBL1269696 | methyl 4-chloro-3-(((3R,4S)-N-cycl...)
Show SMILES COC(=O)NCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1
Show InChI InChI=1S/C34H38Cl3N3O5/c1-21-15-30(36)32(31(37)16-21)45-14-13-44-26-8-4-23(5-9-26)27-11-12-38-19-28(27)33(41)40(25-6-7-25)20-24-17-22(3-10-29(24)35)18-39-34(42)43-2/h3-5,8-10,15-17,25,27-28,38H,6-7,11-14,18-20H2,1-2H3,(H,39,42)/t27-,28+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.0900n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in buffer


Bioorg Med Chem Lett 20: 6291-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.087
BindingDB Entry DOI: 10.7270/Q2H70G2C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50328923
PNG
(5-chloro-4-(((3R,4S)-N-cyclopropyl-4-(6-((S)-3-(2,...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(nc2)N2CC[C@@H](C2)Oc2c(Cl)cc(C)cc2Cl)c(Cl)c[n+]1[O-]
Show InChI InChI=1S/C35H42Cl3N5O4/c1-22-14-30(36)34(31(37)15-22)47-27-10-12-41(20-27)33-8-5-23(17-40-33)28-9-11-39-18-29(28)35(44)42(25-6-7-25)19-24-16-26(4-3-13-46-2)43(45)21-32(24)38/h5,8,14-17,21,25,27-29,39H,3-4,6-7,9-13,18-20H2,1-2H3/t27-,28+,29-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.100n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in buffer


Bioorg Med Chem Lett 20: 6291-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.087
BindingDB Entry DOI: 10.7270/Q2H70G2C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50328922
PNG
(5-chloro-4-(((3R,4S)-N-cyclopropyl-4-(6-((R)-3-(2,...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(nc2)N2CC[C@H](C2)Oc2c(Cl)cc(C)cc2Cl)c(Cl)c[n+]1[O-]
Show InChI InChI=1S/C35H42Cl3N5O4/c1-22-14-30(36)34(31(37)15-22)47-27-10-12-41(20-27)33-8-5-23(17-40-33)28-9-11-39-18-29(28)35(44)42(25-6-7-25)19-24-16-26(4-3-13-46-2)43(45)21-32(24)38/h5,8,14-17,21,25,27-29,39H,3-4,6-7,9-13,18-20H2,1-2H3/t27-,28-,29+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.100n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in buffer


Bioorg Med Chem Lett 20: 6291-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.087
BindingDB Entry DOI: 10.7270/Q2H70G2C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50328856
PNG
((3R,4S)-N-(2-chloro-5-(3-(methylamino)-3-oxopropyl...)
Show SMILES CNC(=O)CCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1
Show InChI InChI=1S/C35H40Cl3N3O4/c1-22-17-31(37)34(32(38)18-22)45-16-15-44-27-9-5-24(6-10-27)28-13-14-40-20-29(28)35(43)41(26-7-8-26)21-25-19-23(3-11-30(25)36)4-12-33(42)39-2/h3,5-6,9-11,17-19,26,28-29,40H,4,7-8,12-16,20-21H2,1-2H3,(H,39,42)/t28-,29+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.110n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in buffer


Bioorg Med Chem Lett 20: 6286-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.086
BindingDB Entry DOI: 10.7270/Q2WD40T3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50328858
PNG
((3R,4S)-N-(2-chloro-5-(2-(ethylamino)-2-oxoethyl)b...)
Show SMILES CCNC(=O)Cc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1
Show InChI InChI=1S/C35H40Cl3N3O4/c1-3-40-33(42)19-23-4-11-30(36)25(18-23)21-41(26-7-8-26)35(43)29-20-39-13-12-28(29)24-5-9-27(10-6-24)44-14-15-45-34-31(37)16-22(2)17-32(34)38/h4-6,9-11,16-18,26,28-29,39H,3,7-8,12-15,19-21H2,1-2H3,(H,40,42)/t28-,29+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.110n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma


Bioorg Med Chem Lett 20: 6286-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.086
BindingDB Entry DOI: 10.7270/Q2WD40T3
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50328874
PNG
((3R,4S)-N-(2-chloro-5-(2-(methylamino)-2-oxoethyl)...)
Show SMILES CNC(=O)Cc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1
Show InChI InChI=1S/C34H38Cl3N3O4/c1-21-15-30(36)33(31(37)16-21)44-14-13-43-26-8-4-23(5-9-26)27-11-12-39-19-28(27)34(42)40(25-6-7-25)20-24-17-22(3-10-29(24)35)18-32(41)38-2/h3-5,8-10,15-17,25,27-28,39H,6-7,11-14,18-20H2,1-2H3,(H,38,41)/t27-,28+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.110n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma


Bioorg Med Chem Lett 20: 6286-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.086
BindingDB Entry DOI: 10.7270/Q2WD40T3
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50328924
PNG
((3S,4R)-N-(2-chloro-5-(2-methoxyethyl)benzyl)-N-cy...)
Show SMILES COCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@]2(O)c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)c1
Show InChI InChI=1S/C33H38Cl3N3O5/c1-21-15-28(35)31(29(36)16-21)44-14-13-43-30-8-4-24(18-38-30)33(41)10-11-37-19-26(33)32(40)39(25-5-6-25)20-23-17-22(9-12-42-2)3-7-27(23)34/h3-4,7-8,15-18,25-26,37,41H,5-6,9-14,19-20H2,1-2H3/t26-,33+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
n/an/a 0.120n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in buffer


Bioorg Med Chem Lett 20: 6291-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.087
BindingDB Entry DOI: 10.7270/Q2H70G2C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (human))
BDBM50328919
PNG
((3R,4S)-N-(2-chloro-5-(2-methoxyethyl)benzyl)-N-cy...)
Show SMILES COCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(nc2)N2CC[C@H](C2)Oc2c(Cl)cc(C)cc2Cl)c1
Show InChI InChI=1S/C35H41Cl3N4O3/c1-22-15-31(37)34(32(38)16-22)45-27-10-13-41(21-27)33-8-4-24(18-40-33)28-9-12-39-19-29(28)35(43)42(26-5-6-26)20-25-17-23(11-14-44-2)3-7-30(25)36/h3-4,7-8,15-18,26-29,39H,5-6,9-14,19-21H2,1-2H3/t27-,28-,29+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.120n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in buffer


Bioorg Med Chem Lett 20: 6291-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.087
BindingDB Entry DOI: 10.7270/Q2H70G2C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50328915
PNG
(5-chloro-4-(((3R,4S)-4-(4-((3-(2-chloro-3,6-difluo...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)C2CNCCC2c2ccc(OCc3cc([n-][o+]3)-c3c(F)ccc(F)c3Cl)cc2)c(Cl)c[n+]1[O-]
Show InChI InChI=1S/C35H36Cl2F2N4O5/c1-46-14-2-3-24-15-22(29(36)19-43(24)45)18-42(23-6-7-23)35(44)28-17-40-13-12-27(28)21-4-8-25(9-5-21)47-20-26-16-32(41-48-26)33-30(38)10-11-31(39)34(33)37/h4-5,8-11,15-16,19,23,27-28,40H,2-3,6-7,12-14,17-18,20H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.120n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in buffer


Bioorg Med Chem Lett 20: 6291-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.087
BindingDB Entry DOI: 10.7270/Q2H70G2C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50328917
PNG
((3R,4S)-N-((5-chloro-2-(3-methoxypropyl)pyridin-4-...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(no3)-c3c(F)ccc(F)c3Cl)nc2)c(Cl)cn1
Show InChI InChI=1S/C34H35Cl2F2N5O4/c1-45-12-2-3-22-13-21(27(35)17-40-22)18-43(23-5-6-23)34(44)26-16-39-11-10-25(26)20-4-9-31(41-15-20)46-19-24-14-30(42-47-24)32-28(37)7-8-29(38)33(32)36/h4,7-9,13-15,17,23,25-26,39H,2-3,5-6,10-12,16,18-19H2,1H3/t25-,26+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.130n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in buffer


Bioorg Med Chem Lett 20: 6291-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.087
BindingDB Entry DOI: 10.7270/Q2H70G2C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50328873
PNG
((3R,4S)-N-(2-chloro-5-(propionamidomethyl)benzyl)-...)
Show SMILES CCC(=O)NCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1
Show InChI InChI=1S/C35H40Cl3N3O4/c1-3-33(42)40-19-23-4-11-30(36)25(18-23)21-41(26-7-8-26)35(43)29-20-39-13-12-28(29)24-5-9-27(10-6-24)44-14-15-45-34-31(37)16-22(2)17-32(34)38/h4-6,9-11,16-18,26,28-29,39H,3,7-8,12-15,19-21H2,1-2H3,(H,40,42)/t28-,29+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.130n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma


Bioorg Med Chem Lett 20: 6286-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.086
BindingDB Entry DOI: 10.7270/Q2WD40T3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50328909
PNG
((3R,4S)-N-((5-chloro-2-(3-methoxypropyl)pyridin-4-...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)c(Cl)cn1
Show InChI InChI=1S/C33H39Cl3N4O4/c1-21-14-28(34)32(29(35)15-21)44-13-12-43-31-8-5-22(17-39-31)26-9-10-37-18-27(26)33(41)40(25-6-7-25)20-23-16-24(4-3-11-42-2)38-19-30(23)36/h5,8,14-17,19,25-27,37H,3-4,6-7,9-13,18,20H2,1-2H3/t26-,27+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.140n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in buffer


Bioorg Med Chem Lett 20: 6291-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.087
BindingDB Entry DOI: 10.7270/Q2H70G2C
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50328926
PNG
((3S,4R)-N-(2-chloro-5-(2-methoxyethyl)benzyl)-N-cy...)
Show SMILES COCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@]2(O)c2ccc(nc2)N2CC[C@H](C2)Oc2c(Cl)cc(C)cc2Cl)c1
Show InChI InChI=1S/C35H41Cl3N4O4/c1-22-15-30(37)33(31(38)16-22)46-27-9-13-41(21-27)32-8-4-25(18-40-32)35(44)11-12-39-19-28(35)34(43)42(26-5-6-26)20-24-17-23(10-14-45-2)3-7-29(24)36/h3-4,7-8,15-18,26-28,39,44H,5-6,9-14,19-21H2,1-2H3/t27-,28-,35+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.150n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in buffer


Bioorg Med Chem Lett 20: 6291-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.087
BindingDB Entry DOI: 10.7270/Q2H70G2C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50328913
PNG
(CHEMBL1269751 | methyl 4-chloro-3-(((3R,4S)-4-(4-(...)
Show SMILES COC(=O)NCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(no3)-c3c(F)ccc(F)c3Cl)cc2)c1
Show InChI InChI=1S/C35H34Cl2F2N4O5/c1-46-35(45)41-16-20-2-9-28(36)22(14-20)18-43(23-5-6-23)34(44)27-17-40-13-12-26(27)21-3-7-24(8-4-21)47-19-25-15-31(42-48-25)32-29(38)10-11-30(39)33(32)37/h2-4,7-11,14-15,23,26-27,40H,5-6,12-13,16-19H2,1H3,(H,41,45)/t26-,27+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.150n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in buffer


Bioorg Med Chem Lett 20: 6291-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.087
BindingDB Entry DOI: 10.7270/Q2H70G2C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50328844
PNG
((3R,4S)-N-(2-chloro-5-((2-fluoroethylamino)methyl)...)
Show SMILES Cc1cc(Cl)c(OCCOc2ccc(cc2)[C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CNCCF)ccc2Cl)C2CC2)c(Cl)c1
Show InChI InChI=1S/C34H39Cl3FN3O3/c1-22-16-31(36)33(32(37)17-22)44-15-14-43-27-7-3-24(4-8-27)28-10-12-39-20-29(28)34(42)41(26-5-6-26)21-25-18-23(2-9-30(25)35)19-40-13-11-38/h2-4,7-9,16-18,26,28-29,39-40H,5-6,10-15,19-21H2,1H3/t28-,29+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.150n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in buffer


Bioorg Med Chem Lett 20: 6286-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.086
BindingDB Entry DOI: 10.7270/Q2WD40T3
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 1268 total )  |  Next  |  Last  >>
Jump to: