new BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 1141 hits with Last Name = 'weller' and Initial = 't'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Urotensin II receptor


(Homo sapiens (Human))
BDBM86516
PNG
(ETPDCFWKYCV | Human U-II | L-Ala-Gly-L-Thr-L-Ala-L...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)N)[C@@H](C)O)C(O)=O
Show InChI InChI=1S/C62H86N14O17S2/c1-31(2)50(62(92)93)76-60(90)47(30-95)74-56(86)43(24-36-18-20-38(78)21-19-36)70-54(84)41(17-11-12-22-63)68-57(87)44(25-37-27-65-40-16-10-9-15-39(37)40)72-55(85)42(23-35-13-7-6-8-14-35)71-59(89)46(29-94)73-58(88)45(26-49(80)81)69-53(83)33(4)67-61(91)51(34(5)77)75-48(79)28-66-52(82)32(3)64/h6-10,13-16,18-21,27,31-34,41-47,50-51,65,77-78,94-95H,11-12,17,22-26,28-30,63-64H2,1-5H3,(H,66,82)(H,67,91)(H,68,87)(H,69,83)(H,70,84)(H,71,89)(H,72,85)(H,73,88)(H,74,86)(H,75,79)(H,76,90)(H,80,81)(H,92,93)/t32-,33-,34+,41-,42-,43-,44-,45-,46-,47-,50-,51-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
1.20n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 311: 204-12 (2004)


Article DOI: 10.1124/jpet.104.068320
BindingDB Entry DOI: 10.7270/Q2H993RW
More data for this
Ligand-Target Pair
UTS2R


(RAT)
BDBM86516
PNG
(ETPDCFWKYCV | Human U-II | L-Ala-Gly-L-Thr-L-Ala-L...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)N)[C@@H](C)O)C(O)=O
Show InChI InChI=1S/C62H86N14O17S2/c1-31(2)50(62(92)93)76-60(90)47(30-95)74-56(86)43(24-36-18-20-38(78)21-19-36)70-54(84)41(17-11-12-22-63)68-57(87)44(25-37-27-65-40-16-10-9-15-39(37)40)72-55(85)42(23-35-13-7-6-8-14-35)71-59(89)46(29-94)73-58(88)45(26-49(80)81)69-53(83)33(4)67-61(91)51(34(5)77)75-48(79)28-66-52(82)32(3)64/h6-10,13-16,18-21,27,31-34,41-47,50-51,65,77-78,94-95H,11-12,17,22-26,28-30,63-64H2,1-5H3,(H,66,82)(H,67,91)(H,68,87)(H,69,83)(H,70,84)(H,71,89)(H,72,85)(H,73,88)(H,74,86)(H,75,79)(H,76,90)(H,80,81)(H,92,93)/t32-,33-,34+,41-,42-,43-,44-,45-,46-,47-,50-,51-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
6.70n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 311: 204-12 (2004)


Article DOI: 10.1124/jpet.104.068320
BindingDB Entry DOI: 10.7270/Q2H993RW
More data for this
Ligand-Target Pair
UTS2R


(RAT)
BDBM50302272
PNG
(1-(2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl)-3-(2...)
Show SMILES Cc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2ccccc2n1
Show InChI InChI=1S/C25H30N4O2/c1-19-17-23(21-9-5-6-10-22(21)27-19)28-24(30)26-13-16-29-14-11-25(31,12-15-29)18-20-7-3-2-4-8-20/h2-10,17,31H,11-16,18H2,1H3,(H2,26,27,28,30)
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
1.48E+3n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 311: 204-12 (2004)


Article DOI: 10.1124/jpet.104.068320
BindingDB Entry DOI: 10.7270/Q2H993RW
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50330345
PNG
(CHEMBL1276275 | N-(2-(7-(((3R,4R)-4-(4-(3-(2-metho...)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)[C@H]1CCNC[C@@H]1OCc1ccc2CCCN(CCNC(C)=O)c2c1 |r|
Show InChI InChI=1S/C36H47N3O5/c1-27(40)38-18-20-39-19-5-8-30-11-10-28(23-34(30)39)25-44-36-24-37-17-16-33(36)29-12-14-32(15-13-29)43-22-6-21-42-26-31-7-3-4-9-35(31)41-2/h3-4,7,9-15,23,33,36-37H,5-6,8,16-22,24-26H2,1-2H3,(H,38,40)/t33-,36+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a 0.0390n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50259452
PNG
((1R,5S)-3-Acetyl-7-{4-[2-(2,6-dichloro-4-methyl-ph...)
Show SMILES [H][C@@]12CN(C[C@@]([H])(N1)C(C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)=C(C2)c1ccc(OCCOc2c(Cl)cc(C)cc2Cl)cc1)C(C)=O |r,wU:1.0,wD:5.5,c:26,TLB:26:24:7:3.4.2,THB:45:3:7:8.24.25,9:8:7:3.4.2,(12.06,-12.12,;11.66,-10.63,;13.38,-10.97,;13.92,-9.5,;12.81,-10.12,;11,-9.79,;9.51,-10.19,;10.46,-11.26,;10.28,-8.29,;8.74,-8.23,;8.02,-6.87,;7.92,-9.53,;6.38,-9.48,;5.57,-10.78,;6.29,-12.13,;5.48,-13.44,;3.94,-13.39,;3.21,-12.02,;1.68,-11.97,;4.03,-10.72,;3.31,-9.36,;8.64,-10.89,;8.59,-12.43,;9.95,-11.71,;11.4,-7.93,;11.93,-8.91,;12.23,-7.52,;13.77,-7.53,;14.54,-6.19,;13.76,-4.86,;14.53,-3.52,;16.07,-3.51,;16.83,-2.18,;18.37,-2.17,;19.14,-.83,;18.37,.48,;16.83,.48,;19.12,1.81,;20.67,1.83,;21.43,3.17,;21.45,.5,;20.68,-.83,;21.45,-2.17,;12.22,-4.87,;11.46,-6.2,;15.22,-8.67,;16.58,-9.39,;15.16,-7.14,)|
Show InChI InChI=1S/C35H35Cl4N3O4/c1-20-14-29(37)34(30(38)15-20)46-13-12-45-26-10-6-22(7-11-26)27-16-24-18-41(21(2)43)19-31(40-24)32(27)35(44)42(25-8-9-25)17-23-4-3-5-28(36)33(23)39/h3-7,10-11,14-15,24-25,31,40H,8-9,12-13,16-19H2,1-2H3/t24-,31-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.160n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50259464
PNG
((1R,5S)-7-{4-[2-(2,6-Dichloro-4-methyl-phenoxy)-et...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(C)c1C)C1CC1)c1ccc(OCCOc2c(Cl)cc(C)cc2Cl)cc1 |r,c:7,TLB:27:7:11:3.10.4,1:3:11:8.7.6,THB:12:8:11:3.10.4|
Show InChI InChI=1S/C37H41Cl2N3O4/c1-22-16-32(38)36(33(39)17-22)46-15-14-45-30-12-8-26(9-13-30)31-18-28-20-41(25(4)43)21-34(40-28)35(31)37(44)42(29-10-11-29)19-27-7-5-6-23(2)24(27)3/h5-9,12-13,16-17,28-29,34,40H,10-11,14-15,18-21H2,1-4H3/t28-,34-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.200n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50259432
PNG
((1R,5S)-3-Acetyl-7-{4-[3-(2-methoxy-benzyloxy)-pro...)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)C1=C([C@H]2CN(C[C@@H](C1)N2)C(C)=O)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1 |r,wU:22.31,wD:26.30,t:22,TLB:17:20:28:24.23.25,29:24:28:21.20.27,THB:32:21:28:24.23.25,(20.64,-1.86,;21.41,-.53,;20.63,.81,;21.4,2.14,;20.62,3.47,;19.07,3.45,;18.32,2.12,;19.09,.81,;18.32,-.53,;16.78,-.54,;16.02,-1.87,;14.48,-1.88,;13.71,-3.22,;12.17,-3.23,;11.41,-4.56,;12.18,-5.9,;11.42,-7.23,;9.88,-7.23,;9.1,-5.91,;9.86,-4.57,;9.2,-7.98,;7.92,-7.99,;8.64,-9.5,;10.45,-9.83,;11.56,-9.2,;11.02,-10.68,;9.3,-10.34,;9.6,-8.91,;8.11,-10.96,;12.86,-8.38,;14.23,-9.1,;12.8,-6.84,;6.38,-7.93,;5.66,-6.57,;5.57,-9.24,;4.03,-9.18,;3.21,-10.49,;3.94,-11.84,;3.13,-13.14,;1.58,-13.09,;.86,-11.73,;-.68,-11.67,;1.68,-10.43,;.96,-9.06,;6.29,-10.6,;6.24,-12.14,;7.6,-11.42,)|
Show InChI InChI=1S/C37H41Cl2N3O5/c1-24(43)41-21-28-19-31(25-11-15-30(16-12-25)47-18-6-17-46-23-27-7-3-4-10-34(27)45-2)35(33(22-41)40-28)37(44)42(29-13-14-29)20-26-8-5-9-32(38)36(26)39/h3-5,7-12,15-16,28-29,33,40H,6,13-14,17-23H2,1-2H3/t28-,33-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.200n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50395673
PNG
(CHEMBL2165327)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC2=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r|
Show InChI InChI=1S/C103H147N27O37S5/c1-10-46(6)80(100(163)123-67(103(166)167)30-50-37-109-54-19-15-14-18-52(50)54)128-99(162)79(45(4)5)127-95(158)66(36-78(144)145)120-85(148)55(20-23-71(105)133)112-90(153)61(31-51-38-108-43-110-51)117-97(160)69-40-170-169-39-53(104)83(146)129-81(47(7)131)102(165)126-70-42-172-171-41-68(96(159)115-59(28-44(2)3)88(151)118-62(32-72(106)134)91(154)116-60(89(152)125-69)29-49-16-12-11-13-17-49)124-86(149)57(22-25-75(138)139)111-84(147)56(21-24-74(136)137)113-94(157)65(35-77(142)143)122-101(164)82(48(8)132)130-87(150)58(26-27-168-9)114-93(156)64(34-76(140)141)121-92(155)63(33-73(107)135)119-98(70)161/h11-19,37-38,43-48,53,55-70,79-82,109,131-132H,10,20-36,39-42,104H2,1-9H3,(H2,105,133)(H2,106,134)(H2,107,135)(H,108,110)(H,111,147)(H,112,153)(H,113,157)(H,114,156)(H,115,159)(H,116,154)(H,117,160)(H,118,151)(H,119,161)(H,120,148)(H,121,155)(H,122,164)(H,123,163)(H,124,149)(H,125,152)(H,126,165)(H,127,158)(H,128,162)(H,129,146)(H,130,150)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,166,167)/t46-,47+,48+,53-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,79-,80-,81-,82-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.208n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis


J Med Chem 55: 7849-61 (2012)


Article DOI: 10.1021/jm3009103
BindingDB Entry DOI: 10.7270/Q21C1XZT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50259431
PNG
((1R,5S)-3-Acetyl-7-{4-[3-(2-methoxy-benzyloxy)-pro...)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)C1=C([C@H]2CN(C[C@@H](C1)N2)C(C)=O)C(=O)N(Cc1cccc(C)c1C)C1CC1 |r,wU:22.31,wD:26.30,t:22,TLB:17:20:28:24.23.25,29:24:28:21.20.27,THB:32:21:28:24.23.25,(20.07,-.99,;20.84,.34,;20.06,1.68,;20.83,3.01,;20.05,4.34,;18.5,4.32,;17.75,2.99,;18.52,1.68,;17.75,.34,;16.21,.33,;15.45,-1,;13.91,-1.01,;13.14,-2.35,;11.6,-2.35,;10.84,-3.69,;11.61,-5.02,;10.85,-6.36,;9.31,-6.36,;8.53,-5.04,;9.29,-3.7,;8.43,-7.11,;7.35,-7.12,;8.07,-8.63,;9.88,-8.96,;10.99,-8.33,;10.45,-9.8,;8.73,-9.46,;9.08,-8.04,;7.54,-10.09,;12.29,-7.51,;13.66,-8.22,;12.23,-5.97,;5.82,-7.06,;5.09,-5.7,;5,-8.37,;3.46,-8.31,;2.64,-9.62,;3.37,-10.97,;2.56,-12.27,;1.01,-12.22,;.29,-10.86,;-1.25,-10.8,;1.11,-9.55,;.39,-8.19,;5.72,-9.73,;5.67,-11.26,;7.03,-10.54,)|
Show InChI InChI=1S/C39H47N3O5/c1-26-9-7-11-30(27(26)2)22-42(33-15-16-33)39(44)38-35(21-32-23-41(28(3)43)24-36(38)40-32)29-13-17-34(18-14-29)47-20-8-19-46-25-31-10-5-6-12-37(31)45-4/h5-7,9-14,17-18,32-33,36,40H,8,15-16,19-25H2,1-4H3/t32-,36-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.25n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50259444
PNG
((1R,5S)-3-Acetyl-7-{4-[3-(3-chloro-2,6-difluoro-ph...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(CCCOc2c(F)ccc(Cl)c2F)cc1 |r,c:7|
Show InChI InChI=1S/C35H34Cl3F2N3O3/c1-20(44)42-18-24-16-26(22-9-7-21(8-10-22)4-3-15-46-34-29(39)14-13-28(37)33(34)40)31(30(19-42)41-24)35(45)43(25-11-12-25)17-23-5-2-6-27(36)32(23)38/h2,5-10,13-14,24-25,30,41H,3-4,11-12,15-19H2,1H3/t24-,30-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.280n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50259445
PNG
((1R,5S)-3-Acetyl-7-{4-[3-(2-chloro-3,6-difluoro-ph...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(CCCOc2c(F)ccc(F)c2Cl)cc1 |r,wU:9.11,wD:5.12,c:7,TLB:27:7:11:3.10.4,1:3:11:8.7.6,THB:12:8:11:3.10.4,(15.07,-12.49,;13.7,-11.78,;13.64,-10.24,;12.4,-12.6,;11.86,-14.07,;10.14,-13.73,;10.53,-12.41,;10.07,-11.42,;8.76,-11.39,;9.48,-12.9,;11.29,-13.23,;8.95,-14.36,;7.22,-11.33,;6.5,-9.97,;6.41,-12.64,;4.87,-12.58,;4.05,-13.89,;4.78,-15.24,;3.97,-16.54,;2.42,-16.49,;1.7,-15.13,;.16,-15.07,;2.52,-13.82,;1.8,-12.46,;7.13,-14,;7.08,-15.53,;8.44,-14.81,;10.72,-10.63,;12.26,-10.63,;13.02,-9.29,;12.25,-7.96,;13.01,-6.62,;14.55,-6.62,;15.32,-5.28,;16.86,-5.27,;17.62,-3.94,;19.17,-3.94,;19.94,-5.27,;19.93,-2.61,;19.16,-1.28,;17.61,-1.3,;16.83,.03,;16.85,-2.62,;15.31,-2.63,;10.7,-7.97,;9.94,-9.31,)|
Show InChI InChI=1S/C35H34Cl3F2N3O3/c1-20(44)42-18-24-16-26(22-9-7-21(8-10-22)4-3-15-46-34-29(40)14-13-28(39)33(34)38)31(30(19-42)41-24)35(45)43(25-11-12-25)17-23-5-2-6-27(36)32(23)37/h2,5-10,13-14,24-25,30,41H,3-4,11-12,15-19H2,1H3/t24-,30-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.290n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50395625
PNG
(CHEMBL2165339)
Show SMILES CCCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
Show InChI InChI=1S/C20H22Br2N6O4S/c1-2-3-8-27-33(29,30)28-18-17(14-4-6-15(21)7-5-14)19(26-13-25-18)31-9-10-32-20-23-11-16(22)12-24-20/h4-7,11-13,27H,2-3,8-10H2,1H3,(H,25,26,28)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.300n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis


J Med Chem 55: 7849-61 (2012)


Article DOI: 10.1021/jm3009103
BindingDB Entry DOI: 10.7270/Q21C1XZT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50259457
PNG
((1R,5S)-3-Acetyl-7-{4-[2-(2,6-dichloro-3,4-dimethy...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2c(Cl)cc(C)c(C)c2Cl)cc1 |r,wU:9.11,wD:5.12,c:7,TLB:27:7:11:3.10.4,1:3:11:8.7.6,THB:12:8:11:3.10.4,(14.25,-9.56,;12.89,-8.85,;12.82,-7.31,;11.58,-9.67,;11.04,-11.14,;9.33,-10.8,;9.78,-9.61,;9.2,-8.4,;7.95,-8.46,;8.66,-9.96,;10.47,-10.29,;8.13,-11.43,;6.41,-8.4,;5.69,-7.04,;5.59,-9.71,;4.05,-9.65,;3.23,-10.95,;3.96,-12.3,;3.15,-13.61,;1.6,-13.56,;.88,-12.2,;-.66,-12.14,;1.7,-10.89,;.98,-9.53,;6.31,-11.07,;6.26,-12.6,;7.62,-11.88,;9.9,-7.7,;11.44,-7.7,;12.21,-6.36,;11.43,-5.03,;12.2,-3.69,;13.74,-3.68,;14.5,-2.35,;16.04,-2.34,;16.8,-1,;18.35,-1.01,;19.12,-2.34,;19.12,.33,;18.34,1.65,;19.1,3,;16.79,1.64,;16.01,2.96,;16.04,.31,;14.5,.3,;9.88,-5.04,;9.12,-6.37,)|
Show InChI InChI=1S/C36H37Cl4N3O4/c1-20-15-30(38)35(33(39)21(20)2)47-14-13-46-27-11-7-23(8-12-27)28-16-25-18-42(22(3)44)19-31(41-25)32(28)36(45)43(26-9-10-26)17-24-5-4-6-29(37)34(24)40/h4-8,11-12,15,25-26,31,41H,9-10,13-14,16-19H2,1-3H3/t25-,31-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.300n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50259456
PNG
((1R,5S)-3-Acetyl-7-{4-[2-(2-chloro-3,6-difluoro-ph...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2c(F)ccc(F)c2Cl)cc1 |r,c:7|
Show InChI InChI=1S/C34H32Cl3F2N3O4/c1-19(43)41-17-22-15-25(20-5-9-24(10-6-20)45-13-14-46-33-28(39)12-11-27(38)32(33)37)30(29(18-41)40-22)34(44)42(23-7-8-23)16-21-3-2-4-26(35)31(21)36/h2-6,9-12,22-23,29,40H,7-8,13-18H2,1H3/t22-,29-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.330n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50259453
PNG
((1R,5S)-3-Acetyl-7-{4-[2-(2,6-dichloro-4-fluoro-ph...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2c(Cl)cc(F)cc2Cl)cc1 |r,wU:9.11,wD:5.12,c:7,(17.22,-10.23,;15.86,-9.52,;15.8,-7.98,;14.56,-10.34,;14.02,-11.81,;12.3,-11.47,;12.75,-10.08,;12.22,-9.1,;10.92,-9.13,;11.64,-10.63,;13.45,-10.96,;11.1,-12.1,;9.38,-9.07,;8.66,-7.71,;8.56,-10.38,;7.02,-10.32,;6.2,-11.63,;6.93,-12.97,;6.12,-14.28,;4.58,-14.23,;3.85,-12.87,;2.31,-12.81,;4.67,-11.56,;3.95,-10.2,;9.28,-11.74,;9.23,-13.27,;10.59,-12.55,;12.87,-8.37,;14.41,-8.37,;15.18,-7.03,;14.4,-5.7,;15.17,-4.36,;16.71,-4.35,;17.47,-3.02,;19.01,-3.01,;19.78,-1.67,;19.01,-.36,;17.47,-.36,;19.77,.97,;21.31,.99,;22.07,2.33,;22.09,-.34,;21.33,-1.67,;22.1,-3.01,;12.86,-5.71,;12.1,-7.04,)|
Show InChI InChI=1S/C34H32Cl4FN3O4/c1-19(43)41-17-23-15-26(20-5-9-25(10-6-20)45-11-12-46-33-28(36)13-22(39)14-29(33)37)31(30(18-41)40-23)34(44)42(24-7-8-24)16-21-3-2-4-27(35)32(21)38/h2-6,9-10,13-14,23-24,30,40H,7-8,11-12,15-18H2,1H3/t23-,30-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.350n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50395619
PNG
(CHEMBL2163692)
Show SMILES CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1Oc1cc(OC)ccc1Cl
Show InChI InChI=1S/C20H22BrClN6O6S/c1-3-6-27-35(29,30)28-18-17(34-16-9-14(31-2)4-5-15(16)22)19(26-12-25-18)32-7-8-33-20-23-10-13(21)11-24-20/h4-5,9-12,27H,3,6-8H2,1-2H3,(H,25,26,28)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.400n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis


J Med Chem 55: 7849-61 (2012)


Article DOI: 10.1021/jm3009103
BindingDB Entry DOI: 10.7270/Q21C1XZT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50105051
PNG
(CHEMBL112624 | N-{6-[2-(5-Bromo-pyrimidin-2-yloxy)...)
Show SMILES Cc1ccc(cc1)-c1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)CO)ncnc1OCCOc1ncc(Br)cn1
Show InChI InChI=1S/C27H28BrN5O5S/c1-18-4-6-19(7-5-18)23-24(33-39(35,36)22-10-8-20(9-11-22)27(2,3)16-34)31-17-32-25(23)37-12-13-38-26-29-14-21(28)15-30-26/h4-11,14-15,17,34H,12-13,16H2,1-3H3,(H,31,32,33)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 0.400n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis


J Med Chem 55: 7849-61 (2012)


Article DOI: 10.1021/jm3009103
BindingDB Entry DOI: 10.7270/Q21C1XZT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50124496
PNG
(CHEMBL368996 | Pyrazin-2-yl-carbamic acid 4-[6-(5-...)
Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cn2)C(C)C)nc(nc1OCC#CCOC(=O)Nc1cnccn1)N1CCOCC1
Show InChI InChI=1S/C32H34N8O8S/c1-22(2)23-10-11-27(35-20-23)49(42,43)39-29-28(48-25-9-5-4-8-24(25)44-3)30(38-31(37-29)40-14-18-45-19-15-40)46-16-6-7-17-47-32(41)36-26-21-33-12-13-34-26/h4-5,8-13,20-22H,14-19H2,1-3H3,(H,34,36,41)(H,37,38,39)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.400n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required against [125I]-ET-1 binding to membranes of CHO cells expressing human ETA receptor


Bioorg Med Chem Lett 13: 955-9 (2003)


BindingDB Entry DOI: 10.7270/Q28C9VK8
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50003852
PNG
((4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-ace...)
Show SMILES CN(CC(=O)c1ccc(OCC(O)=O)c(OCC(O)=O)c1)C(=O)c1ccc(cc1)C(N)=N
Show InChI InChI=1S/C21H21N3O8/c1-24(21(30)13-4-2-12(3-5-13)20(22)23)9-15(25)14-6-7-16(31-10-18(26)27)17(8-14)32-11-19(28)29/h2-8H,9-11H2,1H3,(H3,22,23)(H,26,27)(H,28,29)
PDB

KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a 0.400n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of FG binding to alpha IIb beta3 integrin


J Med Chem 39: 3139-47 (1996)


Article DOI: 10.1021/jm9509298
BindingDB Entry DOI: 10.7270/Q2GT5M7Q
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50311803
PNG
((1S,5S)-7-(4-(3-(2-chloro-3,6-difluorophenoxy)prop...)
Show SMILES Fc1ccc(F)c(OCCCc2ccc(cc2)C2=C([C@H]3CNC[C@H](C2)N3)C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)c1Cl |r,t:18|
Show InChI InChI=1S/C33H32Cl3F2N3O2/c34-25-5-1-4-21(30(25)35)18-41(23-10-11-23)33(42)29-24(15-22-16-39-17-28(29)40-22)20-8-6-19(7-9-20)3-2-14-43-32-27(38)13-12-26(37)31(32)36/h1,4-9,12-13,22-23,28,39-40H,2-3,10-11,14-18H2/t22-,28+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.400n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of human rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


Bioorg Med Chem Lett 19: 6762-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.104
BindingDB Entry DOI: 10.7270/Q23F4PRP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50259465
PNG
((1R,5S)-7-{4-[3-(2-Chloro-3,6-difluoro-phenoxy)-pr...)
Show SMILES Fc1ccc(F)c(OCCCc2ccc(cc2)C2=C([C@H]3CNC[C@@H](C2)N3)C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)c1Cl |r,wU:19.27,wD:23.26,t:18,TLB:14:17:25:21.20.22,THB:26:18:25:21.20.22,(15.78,2.08,;16.56,.76,;18.11,.78,;18.88,-.55,;18.12,-1.88,;18.89,-3.22,;16.57,-1.88,;15.81,-3.22,;14.27,-3.23,;13.5,-4.56,;11.96,-4.57,;11.2,-5.91,;11.97,-7.24,;11.21,-8.58,;9.67,-8.58,;8.89,-7.25,;9.65,-5.92,;8.9,-9.91,;7.71,-9.34,;8.43,-10.84,;10.24,-11.17,;11.35,-10.55,;10.81,-12.02,;9.09,-11.68,;9.43,-10.43,;7.9,-12.31,;6.17,-9.28,;5.45,-7.92,;5.36,-10.59,;3.82,-10.53,;3,-11.83,;3.73,-13.18,;2.92,-14.49,;1.37,-14.44,;.65,-13.08,;-.89,-13.02,;1.47,-11.77,;.75,-10.41,;6.08,-11.95,;6.03,-13.48,;7.39,-12.76,;15.8,-.57,;14.26,-.57,)|
Show InChI InChI=1S/C33H32Cl3F2N3O2/c34-25-5-1-4-21(30(25)35)18-41(23-10-11-23)33(42)29-24(15-22-16-39-17-28(29)40-22)20-8-6-19(7-9-20)3-2-14-43-32-27(38)13-12-26(37)31(32)36/h1,4-9,12-13,22-23,28,39-40H,2-3,10-11,14-18H2/t22-,28-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

PDB
Article
PubMed
n/an/a 0.400n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM50259443
PNG
((1R,5S)-3-Acetyl-7-{4-[3-(2,3,6-trifluoro-phenoxy)...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(CCCOc2c(F)ccc(F)c2F)cc1 |r,wU:9.11,wD:5.12,c:7,TLB:27:7:11:3.10.4,1:3:11:8.7.6,THB:12:8:11:3.10.4,(14.55,-11.37,;13.19,-10.65,;13.13,-9.11,;11.89,-11.47,;11.35,-12.95,;9.63,-12.61,;10.13,-11.36,;9.44,-10.84,;8.25,-10.26,;8.97,-11.77,;10.78,-12.1,;8.43,-13.24,;6.71,-10.2,;5.99,-8.84,;5.89,-11.51,;4.35,-11.45,;3.54,-12.76,;4.26,-14.11,;3.45,-15.41,;1.91,-15.36,;1.18,-14,;-.35,-13.94,;2,-12.7,;1.28,-11.33,;6.61,-12.87,;6.56,-14.41,;7.92,-13.69,;10.2,-9.5,;11.74,-9.5,;12.51,-8.17,;11.73,-6.83,;12.5,-5.5,;14.04,-5.49,;14.8,-4.15,;16.34,-4.15,;17.11,-2.81,;18.66,-2.81,;19.43,-4.14,;19.42,-1.48,;18.64,-.15,;17.09,-.17,;16.31,1.16,;16.34,-1.49,;14.8,-1.5,;10.19,-6.84,;9.43,-8.18,)|
Show InChI InChI=1S/C35H34Cl2F3N3O3/c1-20(44)42-18-24-16-26(22-9-7-21(8-10-22)4-3-15-46-34-29(39)14-13-28(38)33(34)40)31(30(19-42)41-24)35(45)43(25-11-12-25)17-23-5-2-6-27(36)32(23)37/h2,5-10,13-14,24-25,30,41H,3-4,11-12,15-19H2,1H3/t24-,30-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.480n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50311806
PNG
((1S,5S)-7-(4-(3-(2-chloro-3,6-difluorophenoxy)prop...)
Show SMILES COc1cccc(CN(C2CC2)C(=O)C2=C(C[C@H]3COC[C@H]2N3)c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)c1C |r,t:15|
Show InChI InChI=1S/C35H37ClF2N2O4/c1-21-24(6-3-7-31(21)42-2)18-40(26-12-13-26)35(41)32-27(17-25-19-43-20-30(32)39-25)23-10-8-22(9-11-23)5-4-16-44-34-29(38)15-14-28(37)33(34)36/h3,6-11,14-15,25-26,30,39H,4-5,12-13,16-20H2,1-2H3/t25-,30+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.490n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of human rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


Bioorg Med Chem Lett 19: 6762-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.104
BindingDB Entry DOI: 10.7270/Q23F4PRP
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50395626
PNG
(ACT-064992 | MACITENTAN)
Show SMILES CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
Show InChI InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

DrugBank
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.5n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis


J Med Chem 55: 7849-61 (2012)


Article DOI: 10.1021/jm3009103
BindingDB Entry DOI: 10.7270/Q21C1XZT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50259459
PNG
((rac)-(1RS,5SR)-3-(3-Carbamoyl-propionyl)-7-{4-[3-...)
Show SMILES NC(=O)CCC(=O)N1CC2CC(=C(C(C1)N2)C(=O)N(Cc1ccccc1Cl)C1CC1)c1ccc(CCCOc2c(F)ccc(F)c2F)cc1 |c:11,TLB:5:7:15:12.11.10,30:11:15:7.14.8,THB:16:12:15:7.14.8|
Show InChI InChI=1S/C37H38ClF3N4O4/c38-28-6-2-1-5-24(28)19-45(26-11-12-26)37(48)34-27(18-25-20-44(21-31(34)43-25)33(47)16-15-32(42)46)23-9-7-22(8-10-23)4-3-17-49-36-30(40)14-13-29(39)35(36)41/h1-2,5-10,13-14,25-26,31,43H,3-4,11-12,15-21H2,(H2,42,46)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.550n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50259458
PNG
((rac)-(1RS,5SR)-7-{4-[3-(2-Bromo-5-fluoro-phenoxy)...)
Show SMILES NC(=O)CCCC(=O)N1CC2CC(=C(C(C1)N2)C(=O)N(Cc1ccccc1Cl)C1CC1)c1ccc(CCCOc2cc(Cl)ccc2Br)cc1 |c:12,TLB:31:12:16:8.15.9,6:8:16:13.12.11,THB:17:13:16:8.15.9,(20.78,-8.86,;19.41,-8.14,;19.35,-6.6,;18.11,-8.96,;16.75,-8.25,;15.45,-9.07,;14.08,-8.36,;14.02,-6.82,;12.78,-9.18,;12.24,-10.65,;10.52,-10.31,;11,-8.86,;10.42,-7.98,;9.14,-7.97,;9.86,-9.47,;11.67,-9.8,;9.33,-10.94,;7.6,-7.91,;6.88,-6.55,;6.79,-9.21,;5.25,-9.16,;4.43,-10.46,;5.16,-11.81,;4.35,-13.12,;2.8,-13.07,;2.08,-11.7,;2.9,-10.4,;2.13,-9.07,;7.51,-10.58,;7.46,-12.11,;8.82,-11.39,;11.1,-7.21,;12.64,-7.21,;13.4,-5.87,;12.63,-4.54,;13.39,-3.2,;14.93,-3.19,;15.7,-1.86,;17.24,-1.85,;18,-.51,;19.55,-.52,;20.31,.82,;21.85,.82,;19.54,2.14,;17.99,2.13,;17.23,.8,;15.69,.79,;11.08,-4.55,;10.32,-5.88,)|
Show InChI InChI=1S/C38H41BrCl2N4O4/c39-31-17-14-27(40)19-34(31)49-18-4-5-24-10-12-25(13-11-24)30-20-28-22-44(36(47)9-3-8-35(42)46)23-33(43-28)37(30)38(48)45(29-15-16-29)21-26-6-1-2-7-32(26)41/h1-2,6-7,10-14,17,19,28-29,33,43H,3-5,8-9,15-16,18,20-23H2,(H2,42,46)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.550n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50311799
PNG
((1R,5R)-3-(4-(3-(2-chloro-3,6-difluorophenoxy)prop...)
Show SMILES Fc1ccc(F)c(OCCCc2ccc(cc2)C2=C([C@H]3CC[C@H](C2)N3)C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)c1Cl |r,t:18,TLB:14:17:24:20.21,THB:25:18:24:20.21|
Show InChI InChI=1S/C33H31Cl3F2N2O2/c34-25-5-1-4-21(30(25)35)18-40(23-11-12-23)33(41)29-24(17-22-10-15-28(29)39-22)20-8-6-19(7-9-20)3-2-16-42-32-27(38)14-13-26(37)31(32)36/h1,4-9,13-14,22-23,28,39H,2-3,10-12,15-18H2/t22-,28-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.550n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of human rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


Bioorg Med Chem Lett 19: 6762-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.104
BindingDB Entry DOI: 10.7270/Q23F4PRP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM17950
PNG
((2S,4S,5S,7S)-5-amino-N-(2-carbamoyl-2,2-dimethyle...)
Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC |r|
Show InChI InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents

DrugBank
PDB
Article
PubMed
n/an/a 0.600n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM50259433
PNG
((1R,5S)-3-Acetyl-7-{4-[3-(2-methoxy-benzyloxy)-pro...)
Show SMILES [H][C@@]12CN(C[C@@]([H])(N1)C(C(=O)N(Cc1cccc(OC)c1C)C1CC1)=C(C2)c1ccc(OCCCOCc2ccccc2OC)cc1)C(C)=O |r,wU:1.0,wD:5.5,c:27,TLB:27:25:7:3.4.2,THB:47:3:7:8.25.26,9:8:7:3.4.2,(8.96,-14.22,;8.96,-12.68,;10.68,-13.02,;11.22,-11.55,;10.11,-12.18,;8.3,-11.85,;6.76,-11.85,;7.76,-13.31,;7.58,-10.34,;6.04,-10.28,;5.32,-8.92,;5.22,-11.59,;3.68,-11.53,;2.87,-12.84,;3.6,-14.19,;2.78,-15.49,;1.24,-15.44,;.52,-14.08,;-1.02,-14.02,;-1.74,-12.66,;1.33,-12.77,;.62,-11.41,;5.94,-12.95,;5.89,-14.48,;7.25,-13.76,;8.55,-10.03,;9.19,-11.19,;9.53,-9.58,;11.07,-9.58,;11.84,-8.24,;11.07,-6.91,;11.83,-5.57,;13.37,-5.57,;14.13,-4.23,;15.67,-4.22,;16.44,-2.89,;17.98,-2.88,;18.74,-1.54,;17.97,-.23,;18.73,1.1,;20.28,1.12,;21.05,-.21,;20.29,-1.54,;21.06,-2.88,;20.29,-4.21,;9.52,-6.92,;8.76,-8.26,;12.52,-10.73,;13.88,-11.44,;12.46,-9.19,)|
Show InChI InChI=1S/C39H47N3O6/c1-26-29(10-7-12-36(26)45-3)22-42(32-15-16-32)39(44)38-34(21-31-23-41(27(2)43)24-35(38)40-31)28-13-17-33(18-14-28)48-20-8-19-47-25-30-9-5-6-11-37(30)46-4/h5-7,9-14,17-18,31-32,35,40H,8,15-16,19-25H2,1-4H3/t31-,35-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.620n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50259461
PNG
((1R,5S)-7-{2-[2-(2,6-Dichloro-4-methyl-phenoxy)-et...)
Show SMILES Cc1cc(Cl)c(OCCOc2ncc(s2)C2=C([C@H]3CNC[C@@H](C2)N3)C(=O)N(Cc2cccc(C)c2C)C2CC2)c(Cl)c1 |r,wU:17.25,wD:21.24,t:16,(14.59,4.14,;14.18,2.66,;15.26,1.56,;14.85,.08,;15.93,-1.02,;13.36,-.31,;12.95,-1.79,;14.03,-2.89,;13.63,-4.37,;14.71,-5.47,;14.3,-6.95,;15.26,-8.16,;14.41,-9.44,;12.93,-9.03,;12.86,-7.5,;11.75,-9.5,;10.53,-9.42,;11.25,-10.93,;13.06,-11.26,;14.17,-10.63,;13.63,-12.11,;11.92,-11.76,;12.51,-10.38,;10.72,-12.39,;9,-9.36,;8.27,-8,;8.18,-10.67,;6.64,-10.61,;5.82,-11.92,;6.55,-13.27,;5.74,-14.57,;4.19,-14.52,;3.47,-13.16,;1.93,-13.1,;4.29,-11.86,;3.57,-10.49,;8.9,-12.03,;8.85,-13.57,;10.21,-12.84,;12.28,.78,;10.79,.39,;12.68,2.26,)|
Show InChI InChI=1S/C32H36Cl2N4O3S/c1-18-11-25(33)30(26(34)12-18)40-9-10-41-32-36-16-28(42-32)24-13-22-14-35-15-27(37-22)29(24)31(39)38(23-7-8-23)17-21-6-4-5-19(2)20(21)3/h4-6,11-12,16,22-23,27,35,37H,7-10,13-15,17H2,1-3H3/t22-,27-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.670n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50311801
PNG
((1S,5S)-7-(4-(3-(2-chloro-3,6-difluorophenoxy)prop...)
Show SMILES Fc1ccc(F)c(OCCCc2ccc(cc2)C2=C([C@H]3COC[C@H](C2)N3)C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)c1Cl |r,t:18|
Show InChI InChI=1S/C33H31Cl3F2N2O3/c34-25-5-1-4-21(30(25)35)16-40(23-10-11-23)33(41)29-24(15-22-17-42-18-28(29)39-22)20-8-6-19(7-9-20)3-2-14-43-32-27(38)13-12-26(37)31(32)36/h1,4-9,12-13,22-23,28,39H,2-3,10-11,14-18H2/t22-,28+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.680n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of human rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


Bioorg Med Chem Lett 19: 6762-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.104
BindingDB Entry DOI: 10.7270/Q23F4PRP
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50395633
PNG
(CHEMBL2165332)
Show SMILES Cc1ccc(cc1)-c1c(NS(=O)(=O)NCc2ccccc2)ncnc1OCCOc1ncc(Br)cn1
Show InChI InChI=1S/C24H23BrN6O4S/c1-17-7-9-19(10-8-17)21-22(31-36(32,33)30-13-18-5-3-2-4-6-18)28-16-29-23(21)34-11-12-35-24-26-14-20(25)15-27-24/h2-10,14-16,30H,11-13H2,1H3,(H,28,29,31)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.700n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis


J Med Chem 55: 7849-61 (2012)


Article DOI: 10.1021/jm3009103
BindingDB Entry DOI: 10.7270/Q21C1XZT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50311809
PNG
(4-(4-(3-(2-chloro-3,6-difluorophenoxy)propyl)pheny...)
Show SMILES COc1cccc(CN(C2CC2)C(=O)C2=C(C[C@H]3CC[C@H]2N3)c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)c1C |r,t:15,TLB:22:15:21:19.18,THB:12:14:21:19.18|
Show InChI InChI=1S/C35H37ClF2N2O3/c1-21-24(6-3-7-31(21)42-2)20-40(26-13-14-26)35(41)32-27(19-25-12-17-30(32)39-25)23-10-8-22(9-11-23)5-4-18-43-34-29(38)16-15-28(37)33(34)36/h3,6-11,15-16,25-26,30,39H,4-5,12-14,17-20H2,1-2H3/t25-,30-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.740n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of human rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


Bioorg Med Chem Lett 19: 6762-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.104
BindingDB Entry DOI: 10.7270/Q23F4PRP
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50259428
PNG
((1R,5S)-3-Acetyl-7-{4-[3-(2-methoxy-benzyloxy)-pro...)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)C1=C([C@H]2CN(C[C@@H](C1)N2)C(C)=O)C(=O)N(Cc1ccccc1Cl)C1CC1 |r,t:22,TLB:17:20:28:24.23.25,29:24:28:21.20.27,THB:32:21:28:24.23.25|
Show InChI InChI=1S/C37H42ClN3O5/c1-25(42)40-22-29-20-32(26-12-16-31(17-13-26)46-19-7-18-45-24-28-9-4-6-11-35(28)44-2)36(34(23-40)39-29)37(43)41(30-14-15-30)21-27-8-3-5-10-33(27)38/h3-6,8-13,16-17,29-30,34,39H,7,14-15,18-24H2,1-2H3/t29-,34-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.770n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50259454
PNG
((1R,5S)-3-Acetyl-7-{4-[2-(2,3,6-trifluoro-phenoxy)...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2c(F)ccc(F)c2F)cc1 |r,wU:9.11,wD:5.12,c:7,(14.43,-10.15,;13.07,-9.44,;13,-7.9,;11.76,-10.26,;11.22,-11.73,;9.51,-11.39,;9.9,-9.97,;9.6,-9.03,;8.13,-9.05,;8.84,-10.56,;10.65,-10.89,;8.31,-12.02,;6.59,-8.99,;5.86,-7.63,;5.77,-10.3,;4.23,-10.24,;3.41,-11.55,;4.14,-12.9,;3.33,-14.2,;1.78,-14.15,;1.06,-12.79,;-.48,-12.73,;1.88,-11.48,;1.16,-10.12,;6.49,-11.66,;6.44,-13.2,;7.8,-12.47,;10.08,-8.29,;11.62,-8.29,;12.39,-6.95,;11.61,-5.62,;12.38,-4.28,;13.92,-4.28,;14.68,-2.94,;16.22,-2.93,;16.98,-1.59,;18.53,-1.6,;19.3,-2.93,;19.3,-.26,;18.52,1.06,;16.97,1.04,;16.19,2.37,;16.22,-.28,;14.68,-.29,;10.06,-5.63,;9.3,-6.97,)|
Show InChI InChI=1S/C34H32Cl2F3N3O4/c1-19(43)41-17-22-15-25(20-5-9-24(10-6-20)45-13-14-46-33-28(38)12-11-27(37)32(33)39)30(29(18-41)40-22)34(44)42(23-7-8-23)16-21-3-2-4-26(35)31(21)36/h2-6,9-12,22-23,29,40H,7-8,13-18H2,1H3/t22-,29-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.790n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50395627
PNG
(CHEMBL2165338)
Show SMILES CCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
Show InChI InChI=1S/C18H18Br2N6O4S/c1-2-25-31(27,28)26-16-15(12-3-5-13(19)6-4-12)17(24-11-23-16)29-7-8-30-18-21-9-14(20)10-22-18/h3-6,9-11,25H,2,7-8H2,1H3,(H,23,24,26)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.800n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis


J Med Chem 55: 7849-61 (2012)


Article DOI: 10.1021/jm3009103
BindingDB Entry DOI: 10.7270/Q21C1XZT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50259466
PNG
((1S,5R)-7-{4-[3-(2-Chloro-3,6-difluoro-phenoxy)-pr...)
Show SMILES Fc1ccc(F)c(OCCCc2ccc(cc2)C2=C([C@@H]3CNC[C@H](C2)N3)C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)c1Cl |r,wU:23.26,wD:19.27,t:18,TLB:14:17:25:21.20.22,THB:26:18:25:21.20.22,(16.79,3.02,;17.57,1.69,;19.12,1.71,;19.89,.38,;19.13,-.95,;19.9,-2.29,;17.58,-.95,;16.82,-2.29,;15.28,-2.3,;14.51,-3.63,;12.97,-3.64,;12.21,-4.98,;12.98,-6.31,;12.22,-7.64,;10.68,-7.64,;9.9,-6.32,;10.66,-4.99,;9.91,-8.98,;8.72,-8.4,;9.44,-9.91,;11.25,-10.24,;12.36,-9.62,;11.82,-11.09,;10.1,-10.75,;10.59,-9.44,;8.91,-11.38,;7.18,-8.35,;6.46,-6.99,;6.37,-9.65,;4.83,-9.6,;4.01,-10.9,;4.74,-12.25,;3.93,-13.56,;2.38,-13.5,;1.66,-12.14,;.12,-12.09,;2.48,-10.84,;1.76,-9.48,;7.09,-11.01,;7.04,-12.55,;8.4,-11.83,;16.81,.36,;15.27,.36,)|
Show InChI InChI=1S/C33H32Cl3F2N3O2/c34-25-5-1-4-21(30(25)35)18-41(23-10-11-23)33(42)29-24(15-22-16-39-17-28(29)40-22)20-8-6-19(7-9-20)3-2-14-43-32-27(38)13-12-26(37)31(32)36/h1,4-9,12-13,22-23,28,39-40H,2-3,10-11,14-18H2/t22-,28-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
MMDB
PDB
Article
PubMed
n/an/a 0.800n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM50259441
PNG
((1R,5S)-3-Acetyl-7-{4-[3-(2,6-dichloro-4-methyl-ph...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(CCCOc2c(Cl)cc(C)cc2Cl)cc1 |r,wU:9.11,wD:5.12,c:7,(14.3,-12.52,;12.93,-11.8,;12.87,-10.27,;11.63,-12.63,;11.09,-14.1,;9.37,-13.76,;9.95,-12.42,;9.37,-11.37,;7.99,-11.42,;8.71,-12.92,;10.52,-13.25,;8.18,-14.39,;6.45,-11.36,;5.73,-10,;5.64,-12.66,;4.1,-12.61,;3.28,-13.91,;4.01,-15.26,;3.2,-16.57,;1.65,-16.52,;.93,-15.15,;-.61,-15.1,;1.75,-13.85,;1.03,-12.49,;6.36,-14.02,;6.31,-15.56,;7.67,-14.84,;9.95,-10.65,;11.49,-10.65,;12.25,-9.32,;11.48,-7.99,;12.24,-6.65,;13.79,-6.64,;14.55,-5.3,;16.09,-5.3,;16.85,-3.96,;16.08,-2.64,;14.54,-2.65,;16.84,-1.32,;18.39,-1.3,;19.15,.04,;19.17,-2.63,;18.4,-3.96,;19.17,-5.3,;9.93,-8,;9.17,-9.33,)|
Show InChI InChI=1S/C36H37Cl4N3O3/c1-21-15-30(38)35(31(39)16-21)46-14-4-5-23-8-10-24(11-9-23)28-17-26-19-42(22(2)44)20-32(41-26)33(28)36(45)43(27-12-13-27)18-25-6-3-7-29(37)34(25)40/h3,6-11,15-16,26-27,32,41H,4-5,12-14,17-20H2,1-2H3/t26-,32-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.830n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50311807
PNG
((1R,5R)-3-(4-(3-(2-chloro-3,6-difluorophenoxy)prop...)
Show SMILES COc1cccc(CN(C2CC2)C(=O)C2=C(C[C@H]3CCC[C@H]2N3)c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)c1C |r,t:15|
Show InChI InChI=1S/C36H39ClF2N2O3/c1-22-25(7-3-10-32(22)43-2)21-41(27-15-16-27)36(42)33-28(20-26-8-4-9-31(33)40-26)24-13-11-23(12-14-24)6-5-19-44-35-30(39)18-17-29(38)34(35)37/h3,7,10-14,17-18,26-27,31,40H,4-6,8-9,15-16,19-21H2,1-2H3/t26-,31-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.920n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of human rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


Bioorg Med Chem Lett 19: 6762-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.104
BindingDB Entry DOI: 10.7270/Q23F4PRP
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50259442
PNG
((1R,5S)-3-Acetyl-7-{4-[3-(2,6-dichloro-4-fluoro-ph...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(CCCOc2c(Cl)cc(F)cc2Cl)cc1 |r,wU:9.11,wD:5.12,c:7,TLB:27:7:11:3.10.4,1:3:11:8.7.6,THB:12:8:11:3.10.4,(14.74,-12.44,;13.38,-11.72,;13.31,-10.19,;12.07,-12.55,;11.53,-14.02,;9.82,-13.68,;10.18,-12.47,;9.63,-11.91,;8.44,-11.34,;9.15,-12.84,;10.96,-13.17,;8.62,-14.31,;6.9,-11.28,;6.18,-9.92,;6.08,-12.58,;4.54,-12.53,;3.72,-13.83,;4.45,-15.18,;3.64,-16.49,;2.09,-16.44,;1.37,-15.07,;-.17,-15.02,;2.19,-13.77,;1.47,-12.41,;6.8,-13.94,;6.75,-15.48,;8.11,-14.76,;10.39,-10.58,;11.93,-10.58,;12.7,-9.24,;11.92,-7.91,;12.69,-6.57,;14.23,-6.56,;14.99,-5.23,;16.53,-5.22,;17.29,-3.88,;16.53,-2.57,;14.99,-2.57,;17.28,-1.24,;18.83,-1.22,;19.59,.12,;19.61,-2.55,;18.84,-3.88,;19.61,-5.22,;10.37,-7.92,;9.62,-9.25,)|
Show InChI InChI=1S/C35H34Cl4FN3O3/c1-20(44)42-18-25-16-27(22-9-7-21(8-10-22)4-3-13-46-34-29(37)14-24(40)15-30(34)38)32(31(19-42)41-25)35(45)43(26-11-12-26)17-23-5-2-6-28(36)33(23)39/h2,5-10,14-15,25-26,31,41H,3-4,11-13,16-19H2,1H3/t25-,31-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50259418
PNG
((1R,5S)-3-[2-(4-Chloro-phenyl)-acetyl]-7{4-[3-(2-m...)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)C1=C([C@H]2CN(C[C@@H](C1)N2)C(=O)Cc1ccc(Cl)cc1)C(=O)N(C)Cc1ccccc1Cl |r,t:22,TLB:17:20:28:24.23.25,29:24:28:21.20.27,THB:39:21:28:24.23.25|
Show InChI InChI=1S/C41H43Cl2N3O5/c1-45(24-30-8-3-5-10-36(30)43)41(48)40-35(23-33-25-46(26-37(40)44-33)39(47)22-28-12-16-32(42)17-13-28)29-14-18-34(19-15-29)51-21-7-20-50-27-31-9-4-6-11-38(31)49-2/h3-6,8-19,33,37,44H,7,20-27H2,1-2H3/t33-,37-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50395636
PNG
(CHEMBL2165329)
Show SMILES COc1cccc(Oc2c(NS(=O)(=O)NCc3ccccc3)ncnc2OCCOc2ncc(Br)cn2)c1
Show InChI InChI=1S/C24H23BrN6O6S/c1-34-19-8-5-9-20(12-19)37-21-22(31-38(32,33)30-13-17-6-3-2-4-7-17)28-16-29-23(21)35-10-11-36-24-26-14-18(25)15-27-24/h2-9,12,14-16,30H,10-11,13H2,1H3,(H,28,29,31)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis


J Med Chem 55: 7849-61 (2012)


Article DOI: 10.1021/jm3009103
BindingDB Entry DOI: 10.7270/Q21C1XZT
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50436391
PNG
(CHEMBL2396865)
Show SMILES CCc1nc(Cl)c2[C@H](CCc3ccc(OC(F)F)cc3)N(CCn12)[C@@H](C(=O)NC)c1ccccc1 |r|
Show InChI InChI=1S/C26H29ClF2N4O2/c1-3-21-31-24(27)23-20(14-11-17-9-12-19(13-10-17)35-26(28)29)32(15-16-33(21)23)22(25(34)30-2)18-7-5-4-6-8-18/h4-10,12-13,20,22,26H,3,11,14-16H2,1-2H3,(H,30,34)/t20-,22+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 23: 3857-63 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.071
BindingDB Entry DOI: 10.7270/Q2H70H71
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50124474
PNG
(CHEMBL94786 | Pyridin-2-yl-carbamic acid 4-[6-(5-i...)
Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cn2)C(C)C)nc(nc1OCC#CCOC(=O)Nc1ccccn1)N1CCOCC1
Show InChI InChI=1S/C33H35N7O8S/c1-23(2)24-13-14-28(35-22-24)49(42,43)39-30-29(48-26-11-5-4-10-25(26)44-3)31(38-32(37-30)40-16-20-45-21-17-40)46-18-8-9-19-47-33(41)36-27-12-6-7-15-34-27/h4-7,10-15,22-23H,16-21H2,1-3H3,(H,34,36,41)(H,37,38,39)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required against [125I]-ET-1 binding to membranes of CHO cells expressing human ETA receptor


Bioorg Med Chem Lett 13: 955-9 (2003)


BindingDB Entry DOI: 10.7270/Q28C9VK8
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50124465
PNG
(CHEMBL367453 | Pyridin-2-yl-carbamic acid 4-[5-(2-...)
Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(nc1OCC#CCOC(=O)Nc1ccccn1)N1CCOCC1
Show InChI InChI=1S/C31H31N7O8S/c1-22-12-13-26(33-21-22)47(40,41)37-28-27(46-24-10-4-3-9-23(24)42-2)29(36-30(35-28)38-15-19-43-20-16-38)44-17-7-8-18-45-31(39)34-25-11-5-6-14-32-25/h3-6,9-14,21H,15-20H2,1-2H3,(H,32,34,39)(H,35,36,37)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration required against [125I]-ET-1 binding to membranes of CHO cells expressing human ETA receptor


Bioorg Med Chem Lett 13: 955-9 (2003)


BindingDB Entry DOI: 10.7270/Q28C9VK8
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50395617
PNG
(CHEMBL2163694)
Show SMILES CCCCS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
Show InChI InChI=1S/C20H21Br2N5O4S/c1-2-3-10-32(28,29)27-18-17(14-4-6-15(21)7-5-14)19(26-13-25-18)30-8-9-31-20-23-11-16(22)12-24-20/h4-7,11-13H,2-3,8-10H2,1H3,(H,25,26,27)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.10n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis


J Med Chem 55: 7849-61 (2012)


Article DOI: 10.1021/jm3009103
BindingDB Entry DOI: 10.7270/Q21C1XZT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50046798
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N1CCN(C)CC1 |r|
Show InChI InChI=1S/C35H55N5O6S2/c1-25(2)18-32(41)33(42)30(20-27-12-8-5-9-13-27)37-35(44)31(21-29-22-47-24-36-29)38-34(43)28(19-26-10-6-4-7-11-26)23-48(45,46)40-16-14-39(3)15-17-40/h4,6-7,10-11,22,24-25,27-28,30-33,41-42H,5,8-9,12-21,23H2,1-3H3,(H,37,44)(H,38,43)/t28-,30+,31+,32+,33-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a 1.10n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50146652
PNG
((S)-[(S)-1-(2,6-Difluoro-benzyl)-2-oxo-5-phenyl-2,...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3c(F)cccc3F)c3ccccc23)c2ccccc2)n1
Show InChI InChI=1S/C30H26F2N4O4/c1-18-15-19(2)35-29(34-18)40-27(28(38)39)30(20-9-4-3-5-10-20)22-11-6-7-14-25(22)36(26(37)16-33-30)17-21-23(31)12-8-13-24(21)32/h3-15,27,33H,16-17H2,1-2H3,(H,38,39)/t27-,30+/m1/s1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.10n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...


J Med Chem 47: 2776-95 (2004)


Article DOI: 10.1021/jm031115r
BindingDB Entry DOI: 10.7270/Q2Z89BVT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50395662
PNG
(CHEMBL2163704)
Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccc2)nc(nc1OCCOc1ncc(SC)cn1)-c1ncccn1
Show InChI InChI=1S/C30H29N7O6S2/c1-40-23-11-6-7-12-24(23)43-25-26(37-45(38,39)18-13-21-9-4-3-5-10-21)35-28(27-31-14-8-15-32-27)36-29(25)41-16-17-42-30-33-19-22(44-2)20-34-30/h3-12,14-15,19-20H,13,16-18H2,1-2H3,(H,35,36,37)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.10n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis


J Med Chem 55: 7849-61 (2012)


Article DOI: 10.1021/jm3009103
BindingDB Entry DOI: 10.7270/Q21C1XZT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50311800
PNG
((1R,5R)-3-(4-(3-(2-chloro-3,6-difluorophenoxy)prop...)
Show SMILES Fc1ccc(F)c(OCCCc2ccc(cc2)C2=C([C@H]3CCC[C@H](C2)N3)C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)c1Cl |r,t:18|
Show InChI InChI=1S/C34H33Cl3F2N2O2/c35-26-7-1-5-22(31(26)36)19-41(24-13-14-24)34(42)30-25(18-23-6-2-8-29(30)40-23)21-11-9-20(10-12-21)4-3-17-43-33-28(39)16-15-27(38)32(33)37/h1,5,7,9-12,15-16,23-24,29,40H,2-4,6,8,13-14,17-19H2/t23-,29-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.10n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of human rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


Bioorg Med Chem Lett 19: 6762-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.104
BindingDB Entry DOI: 10.7270/Q23F4PRP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Displayed 1 to 50 (of 1141 total )  |  Next  |  Last  >>
Jump to: