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Compile Data Set for Download or QSAR

Found 28 hits with Last Name = 'scahill' and Initial = 'ta'   
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
Mu-type opioid receptor


(MOUSE)
BDBM50007002
PNG
(3,4-Dichloro-N-(3-dimethylamino-1,2,3,4-tetrahydro...)
Show SMILES CN(C)[C@@H]1Cc2ccccc2C[C@H]1N(C)C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H22Cl2N2O/c1-23(2)18-11-13-6-4-5-7-14(13)12-19(18)24(3)20(25)15-8-9-16(21)17(22)10-15/h4-10,18-19H,11-12H2,1-3H3/t18-,19-/m1/s1
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21n/an/an/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor mu using [3H]-etorphine as a radioligand


J Med Chem 34: 1891-6 (1991)


Article DOI: 10.1021/jm00110a021
BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50229403
PNG
(CHEMBL2311130)
Show SMILES CN(C)[C@H]1CCCC[C@@H]1N(C)C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H22Cl2N2O/c1-19(2)14-6-4-5-7-15(14)20(3)16(21)11-8-9-12(17)13(18)10-11/h8-10,14-15H,4-7H2,1-3H3/t14-,15-/m0/s1
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52n/an/an/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Compound was evaluated for time-dependent inactivation of Ribonucleotide diphosphate reductase (RDPR) in E. coli


J Med Chem 34: 1891-6 (1991)


Article DOI: 10.1021/jm00110a021
BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50006996
PNG
(3,4-Dichloro-N-methyl-N-(3-pyrrolidin-1-yl-1,2,3,4...)
Show SMILES CN([C@@H]1Cc2ccccc2C[C@H]1N1CCCC1)C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H24Cl2N2O/c1-25(22(27)17-8-9-18(23)19(24)12-17)20-13-15-6-2-3-7-16(15)14-21(20)26-10-4-5-11-26/h2-3,6-9,12,20-21H,4-5,10-11,13-14H2,1H3/t20-,21-/m1/s1
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374n/an/an/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor mu using [3H]-etorphine as a radioligand


J Med Chem 34: 1891-6 (1991)


Article DOI: 10.1021/jm00110a021
BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50007004
PNG
(3,4-Dichloro-N-(2-dimethylamino-1,2,3,4-tetrahydro...)
Show SMILES CN(C)[C@@H]1CCc2ccccc2[C@H]1N(C)C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H22Cl2N2O/c1-23(2)18-11-9-13-6-4-5-7-15(13)19(18)24(3)20(25)14-8-10-16(21)17(22)12-14/h4-8,10,12,18-19H,9,11H2,1-3H3/t18-,19-/m1/s1
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505n/an/an/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor mu using [3H]-etorphine as a radioligand


J Med Chem 34: 1891-6 (1991)


Article DOI: 10.1021/jm00110a021
BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50006998
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(3-pyrrolidin-1...)
Show SMILES CN([C@@H]1Cc2cc3ccccc3cc2C[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C27H28Cl2N2O/c1-30(27(32)13-18-8-9-23(28)24(29)12-18)25-16-21-14-19-6-2-3-7-20(19)15-22(21)17-26(25)31-10-4-5-11-31/h2-3,6-9,12,14-15,25-26H,4-5,10-11,13,16-17H2,1H3/t25-,26-/m1/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor mu using [3H]-etorphine as a radioligand


J Med Chem 34: 1891-6 (1991)


Article DOI: 10.1021/jm00110a021
BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50006994
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(3-pyrrolidin-1...)
Show SMILES Cl.CN([C@@H]1Cc2ccccc2C[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H26Cl2N2O.ClH/c1-26(23(28)13-16-8-9-19(24)20(25)12-16)21-14-17-6-2-3-7-18(17)15-22(21)27-10-4-5-11-27;/h2-3,6-9,12,21-22H,4-5,10-11,13-15H2,1H3;1H/t21-,22-;/m1./s1
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>1.00E+3n/an/an/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor mu using [3H]-etorphine as a radioligand


J Med Chem 34: 1891-6 (1991)


Article DOI: 10.1021/jm00110a021
BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50006999
PNG
(2-(3,4-Dichloro-phenyl)-N-(2-dimethylamino-1,2,3,4...)
Show SMILES CN(C)[C@@H]1CCc2ccccc2[C@H]1N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H24Cl2N2O/c1-24(2)19-11-9-15-6-4-5-7-16(15)21(19)25(3)20(26)13-14-8-10-17(22)18(23)12-14/h4-8,10,12,19,21H,9,11,13H2,1-3H3/t19-,21-/m1/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor mu using [3H]-etorphine as a radioligand


J Med Chem 34: 1891-6 (1991)


Article DOI: 10.1021/jm00110a021
BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50007000
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(2-pyrrolidin-1...)
Show SMILES CN([C@H]1[C@@H](CCc2ccccc12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H26Cl2N2O/c1-26(22(28)15-16-8-10-19(24)20(25)14-16)23-18-7-3-2-6-17(18)9-11-21(23)27-12-4-5-13-27/h2-3,6-8,10,14,21,23H,4-5,9,11-13,15H2,1H3/t21-,23-/m1/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor mu using [3H]-etorphine as a radioligand


J Med Chem 34: 1891-6 (1991)


Article DOI: 10.1021/jm00110a021
BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor mu 1 using [3H]-etorphine as a radioligand


J Med Chem 34: 1891-6 (1991)


Article DOI: 10.1021/jm00110a021
BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50006997
PNG
(3,4-Dichloro-N-methyl-N-(2-pyrrolidin-1-yl-1,2,3,4...)
Show SMILES CN([C@H]1[C@@H](CCc2ccccc12)N1CCCC1)C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H24Cl2N2O/c1-25(22(27)16-8-10-18(23)19(24)14-16)21-17-7-3-2-6-15(17)9-11-20(21)26-12-4-5-13-26/h2-3,6-8,10,14,20-21H,4-5,9,11-13H2,1H3/t20-,21-/m1/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor mu using [3H]-etorphine as a radioligand


J Med Chem 34: 1891-6 (1991)


Article DOI: 10.1021/jm00110a021
BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50007001
PNG
(3,4-Dichloro-N-methyl-N-(3-pyrrolidin-1-yl-1,2,3,4...)
Show SMILES CN([C@@H]1Cc2cc3ccccc3cc2C[C@H]1N1CCCC1)C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C26H26Cl2N2O/c1-29(26(31)19-8-9-22(27)23(28)14-19)24-15-20-12-17-6-2-3-7-18(17)13-21(20)16-25(24)30-10-4-5-11-30/h2-3,6-9,12-14,24-25H,4-5,10-11,15-16H2,1H3/t24-,25-/m1/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor mu using [3H]-etorphine as a radioligand


J Med Chem 34: 1891-6 (1991)


Article DOI: 10.1021/jm00110a021
BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50006994
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(3-pyrrolidin-1...)
Show SMILES Cl.CN([C@@H]1Cc2ccccc2C[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H26Cl2N2O.ClH/c1-26(23(28)13-16-8-9-19(24)20(25)12-16)21-14-17-6-2-3-7-18(17)15-22(21)27-10-4-5-11-27;/h2-3,6-9,12,21-22H,4-5,10-11,13-15H2,1H3;1H/t21-,22-;/m1./s1
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n/an/a 5.20n/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa using [3H]U-69,593 as a radioligand


J Med Chem 34: 1891-6 (1991)


Article DOI: 10.1021/jm00110a021
BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1
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n/an/a 5.40n/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor kappa 1 using [3H]U-69,593 as a radioligand


J Med Chem 34: 1891-6 (1991)


Article DOI: 10.1021/jm00110a021
BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50007000
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(2-pyrrolidin-1...)
Show SMILES CN([C@H]1[C@@H](CCc2ccccc12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H26Cl2N2O/c1-26(22(28)15-16-8-10-19(24)20(25)14-16)23-18-7-3-2-6-17(18)9-11-21(23)27-12-4-5-13-27/h2-3,6-8,10,14,21,23H,4-5,9,11-13,15H2,1H3/t21-,23-/m1/s1
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n/an/a 7.30n/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa using [3H]U-69,593 as a radioligand


J Med Chem 34: 1891-6 (1991)


Article DOI: 10.1021/jm00110a021
BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50006999
PNG
(2-(3,4-Dichloro-phenyl)-N-(2-dimethylamino-1,2,3,4...)
Show SMILES CN(C)[C@@H]1CCc2ccccc2[C@H]1N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H24Cl2N2O/c1-24(2)19-11-9-15-6-4-5-7-16(15)21(19)25(3)20(26)13-14-8-10-17(22)18(23)12-14/h4-8,10,12,19,21H,9,11,13H2,1-3H3/t19-,21-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa using [3H]U-69,593 as a radioligand


J Med Chem 34: 1891-6 (1991)


Article DOI: 10.1021/jm00110a021
BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50367718
PNG
(CHEMBL3037868)
Show SMILES CC[C@H](C)[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CCCCN)C(O)=O
Show InChI InChI=1S/C57H84N16O11/c1-5-34(4)49(55(81)70-44(24-37-28-60-31-64-37)52(78)66-40(57(83)84)15-9-10-18-58)72-48(75)26-47(74)41(21-33(2)3)67-53(79)43(23-36-27-59-30-63-36)68-51(77)42(22-35-13-7-6-8-14-35)69-54(80)46-17-12-20-73(46)56(82)45(25-38-29-61-32-65-38)71-50(76)39-16-11-19-62-39/h6-8,13-14,27-34,39-47,49,62,74H,5,9-12,15-26,58H2,1-4H3,(H,59,63)(H,60,64)(H,61,65)(H,66,78)(H,67,79)(H,68,77)(H,69,80)(H,70,81)(H,71,76)(H,72,75)(H,83,84)/t34-,39-,40+,41-,42-,43-,44-,45-,46-,47?,49-/m0/s1
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n/an/a 26n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against renin from lyophilized human plasma


J Med Chem 31: 1377-82 (1988)


Article DOI: 10.1021/jm00402a022
BindingDB Entry DOI: 10.7270/Q2T43TN1
More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50006996
PNG
(3,4-Dichloro-N-methyl-N-(3-pyrrolidin-1-yl-1,2,3,4...)
Show SMILES CN([C@@H]1Cc2ccccc2C[C@H]1N1CCCC1)C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H24Cl2N2O/c1-25(22(27)17-8-9-18(23)19(24)12-17)20-13-15-6-2-3-7-16(15)14-21(20)26-10-4-5-11-26/h2-3,6-9,12,20-21H,4-5,10-11,13-14H2,1H3/t20-,21-/m1/s1
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n/an/a 29n/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa using [3H]U-69,593 as a radioligand


J Med Chem 34: 1891-6 (1991)


Article DOI: 10.1021/jm00110a021
BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50367714
PNG
(CHEMBL1790111)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H](NC[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCCN1)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCCN)C(O)=O
Show InChI InChI=1S/C60H91N17O10/c1-7-37(6)51(58(84)74-47(26-40-29-63-33-68-40)55(81)71-44(60(86)87)17-11-12-20-61)76-57(83)50(36(4)5)66-31-42(23-35(2)3)70-53(79)46(25-39-28-62-32-67-39)72-54(80)45(24-38-15-9-8-10-16-38)73-56(82)49-19-14-22-77(49)59(85)48(27-41-30-64-34-69-41)75-52(78)43-18-13-21-65-43/h8-10,15-16,28-30,32-37,42-51,65-66H,7,11-14,17-27,31,61H2,1-6H3,(H,62,67)(H,63,68)(H,64,69)(H,70,79)(H,71,81)(H,72,80)(H,73,82)(H,74,84)(H,75,78)(H,76,83)(H,86,87)/t37-,42+,43-,44-,45+,46+,47+,48+,49-,50+,51+/m1/s1
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n/an/a 49n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against renin from lyophilized human plasma


J Med Chem 31: 1377-82 (1988)


Article DOI: 10.1021/jm00402a022
BindingDB Entry DOI: 10.7270/Q2T43TN1
More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50007002
PNG
(3,4-Dichloro-N-(3-dimethylamino-1,2,3,4-tetrahydro...)
Show SMILES CN(C)[C@@H]1Cc2ccccc2C[C@H]1N(C)C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H22Cl2N2O/c1-23(2)18-11-13-6-4-5-7-14(13)12-19(18)24(3)20(25)15-8-9-16(21)17(22)10-15/h4-10,18-19H,11-12H2,1-3H3/t18-,19-/m1/s1
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n/an/a 56n/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa using [3H]U-69,593 as a radioligand


J Med Chem 34: 1891-6 (1991)


Article DOI: 10.1021/jm00110a021
BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50007001
PNG
(3,4-Dichloro-N-methyl-N-(3-pyrrolidin-1-yl-1,2,3,4...)
Show SMILES CN([C@@H]1Cc2cc3ccccc3cc2C[C@H]1N1CCCC1)C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C26H26Cl2N2O/c1-29(26(31)19-8-9-22(27)23(28)14-19)24-15-20-12-17-6-2-3-7-18(17)13-21(20)16-25(24)30-10-4-5-11-30/h2-3,6-9,12-14,24-25H,4-5,10-11,15-16H2,1H3/t24-,25-/m1/s1
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n/an/a 85n/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa using [3H]U-69,593 as a radioligand


J Med Chem 34: 1891-6 (1991)


Article DOI: 10.1021/jm00110a021
BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50006998
PNG
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(3-pyrrolidin-1...)
Show SMILES CN([C@@H]1Cc2cc3ccccc3cc2C[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C27H28Cl2N2O/c1-30(27(32)13-18-8-9-23(28)24(29)12-18)25-16-21-14-19-6-2-3-7-20(19)15-22(21)17-26(25)31-10-4-5-11-31/h2-3,6-9,12,14-15,25-26H,4-5,10-11,13,16-17H2,1H3/t25-,26-/m1/s1
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n/an/a 145n/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa using [3H]U-69,593 as a radioligand


J Med Chem 34: 1891-6 (1991)


Article DOI: 10.1021/jm00110a021
BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50006997
PNG
(3,4-Dichloro-N-methyl-N-(2-pyrrolidin-1-yl-1,2,3,4...)
Show SMILES CN([C@H]1[C@@H](CCc2ccccc12)N1CCCC1)C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H24Cl2N2O/c1-25(22(27)16-8-10-18(23)19(24)14-16)21-17-7-3-2-6-15(17)9-11-20(21)26-12-4-5-13-26/h2-3,6-8,10,14,20-21H,4-5,9,11-13H2,1H3/t20-,21-/m1/s1
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n/an/a 368n/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa using [3H]U-69,593 as a radioligand


J Med Chem 34: 1891-6 (1991)


Article DOI: 10.1021/jm00110a021
BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50007004
PNG
(3,4-Dichloro-N-(2-dimethylamino-1,2,3,4-tetrahydro...)
Show SMILES CN(C)[C@@H]1CCc2ccccc2[C@H]1N(C)C(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H22Cl2N2O/c1-23(2)18-11-9-13-6-4-5-7-15(13)19(18)24(3)20(25)14-8-10-16(21)17(22)12-14/h4-8,10,12,18-19H,9,11H2,1-3H3/t18-,19-/m1/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



University of Notre Dame

Curated by ChEMBL


Assay Description
Binding affinity against opioid receptor kappa using [3H]U-69,593 as a radioligand


J Med Chem 34: 1891-6 (1991)


Article DOI: 10.1021/jm00110a021
BindingDB Entry DOI: 10.7270/Q2WW7GM5
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50367716
PNG
(CHEMBL1790120)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)S(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCCN1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCCN)C(O)=O
Show InChI InChI=1S/C60H90N16O11S/c1-7-37(6)50(57(82)73-47(26-40-29-63-33-67-40)55(80)70-44(60(85)86)17-11-12-20-61)75-58(83)51(36(4)5)88(87)31-42(23-35(2)3)69-53(78)46(25-39-28-62-32-66-39)71-54(79)45(24-38-15-9-8-10-16-38)72-56(81)49-19-14-22-76(49)59(84)48(27-41-30-64-34-68-41)74-52(77)43-18-13-21-65-43/h8-10,15-16,28-30,32-37,42-51,65H,7,11-14,17-27,31,61H2,1-6H3,(H,62,66)(H,63,67)(H,64,68)(H,69,78)(H,70,80)(H,71,79)(H,72,81)(H,73,82)(H,74,77)(H,75,83)(H,85,86)/t37-,42+,43-,44-,45+,46+,47+,48+,49-,50+,51+,88?/m1/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against renin from lyophilized human plasma


J Med Chem 31: 1377-82 (1988)


Article DOI: 10.1021/jm00402a022
BindingDB Entry DOI: 10.7270/Q2T43TN1
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50367717
PNG
(CHEMBL1790115)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H](SC[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCCN1)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCCN)C(O)=O
Show InChI InChI=1S/C60H90N16O10S/c1-7-37(6)50(57(82)73-47(26-40-29-63-33-67-40)55(80)70-44(60(85)86)17-11-12-20-61)75-58(83)51(36(4)5)87-31-42(23-35(2)3)69-53(78)46(25-39-28-62-32-66-39)71-54(79)45(24-38-15-9-8-10-16-38)72-56(81)49-19-14-22-76(49)59(84)48(27-41-30-64-34-68-41)74-52(77)43-18-13-21-65-43/h8-10,15-16,28-30,32-37,42-51,65H,7,11-14,17-27,31,61H2,1-6H3,(H,62,66)(H,63,67)(H,64,68)(H,69,78)(H,70,80)(H,71,79)(H,72,81)(H,73,82)(H,74,77)(H,75,83)(H,85,86)/t37-,42+,43-,44-,45+,46+,47+,48+,49-,50+,51+/m1/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against renin from lyophilized human plasma


J Med Chem 31: 1377-82 (1988)


Article DOI: 10.1021/jm00402a022
BindingDB Entry DOI: 10.7270/Q2T43TN1
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50367713
PNG
(CHEMBL1790122)
Show SMILES CC[C@@H](C)[C@H](NC(=O)\C=C\[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCCN1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCCN)C(O)=O
Show InChI InChI=1S/C57H82N16O10/c1-5-35(4)49(55(80)70-45(26-39-29-60-32-64-39)53(78)67-42(57(82)83)15-9-10-20-58)72-48(74)19-18-37(23-34(2)3)66-51(76)44(25-38-28-59-31-63-38)68-52(77)43(24-36-13-7-6-8-14-36)69-54(79)47-17-12-22-73(47)56(81)46(27-40-30-61-33-65-40)71-50(75)41-16-11-21-62-41/h6-8,13-14,18-19,28-35,37,41-47,49,62H,5,9-12,15-17,20-27,58H2,1-4H3,(H,59,63)(H,60,64)(H,61,65)(H,66,76)(H,67,78)(H,68,77)(H,69,79)(H,70,80)(H,71,75)(H,72,74)(H,82,83)/b19-18+/t35-,37-,41-,42-,43+,44+,45+,46+,47-,49+/m1/s1
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n/an/a 6.20E+3n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against renin from lyophilized human plasma


J Med Chem 31: 1377-82 (1988)


Article DOI: 10.1021/jm00402a022
BindingDB Entry DOI: 10.7270/Q2T43TN1
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022938
PNG
(CHEMBL438719 | H-Pro-His-Pro-Phe-His-Phe-Phe-Val-T...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCCN)C(O)=O
Show InChI InChI=1S/C69H87N15O12/c1-42(2)59(67(93)81-54(35-46-25-27-49(85)28-26-46)61(87)76-51(69(95)96)22-12-13-29-70)83-65(91)55(34-45-20-10-5-11-21-45)78-62(88)52(32-43-16-6-3-7-17-43)77-64(90)56(36-47-38-71-40-74-47)79-63(89)53(33-44-18-8-4-9-19-44)80-66(92)58-24-15-31-84(58)68(94)57(37-48-39-72-41-75-48)82-60(86)50-23-14-30-73-50/h3-11,16-21,25-28,38-42,50-59,73,85H,12-15,22-24,29-37,70H2,1-2H3,(H,71,74)(H,72,75)(H,76,87)(H,77,90)(H,78,88)(H,79,89)(H,80,92)(H,81,93)(H,82,86)(H,83,91)(H,95,96)/t50-,51-,52+,53+,54+,55+,56+,57+,58-,59+/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against renin from lyophilized human plasma


J Med Chem 31: 1377-82 (1988)


Article DOI: 10.1021/jm00402a022
BindingDB Entry DOI: 10.7270/Q2T43TN1
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50367715
PNG
(CHEMBL1790121)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCCN1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCCN)C(O)=O
Show InChI InChI=1S/C67H87N17O11/c1-3-41(2)57(65(92)81-54(33-46-36-70-39-74-46)61(88)76-49(67(94)95)23-13-14-26-68)83-63(90)52(31-44-21-11-6-12-22-44)78-59(86)50(29-42-17-7-4-8-18-42)77-62(89)53(32-45-35-69-38-73-45)79-60(87)51(30-43-19-9-5-10-20-43)80-64(91)56-25-16-28-84(56)66(93)55(34-47-37-71-40-75-47)82-58(85)48-24-15-27-72-48/h4-12,17-22,35-41,48-57,72H,3,13-16,23-34,68H2,1-2H3,(H,69,73)(H,70,74)(H,71,75)(H,76,88)(H,77,89)(H,78,86)(H,79,87)(H,80,91)(H,81,92)(H,82,85)(H,83,90)(H,94,95)/t41-,48-,49-,50+,51+,52+,53+,54+,55+,56-,57+/m1/s1
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n/an/a 1.70E+5n/an/an/an/an/an/a



Upjohn Company

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against renin from lyophilized human plasma


J Med Chem 31: 1377-82 (1988)


Article DOI: 10.1021/jm00402a022
BindingDB Entry DOI: 10.7270/Q2T43TN1
More data for this
Ligand-Target Pair