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Compile Data Set for Download or QSAR

Found 396 hits with Last Name = 'ernst' and Initial = 'r'   
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
Leukocyte elastase


(Homo sapiens (Human))
BDBM50061031
PNG
((S)-1-[(S)-2-(4-Benzenesulfonylaminocarbonyl-benzo...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C39H45F2N5O8S/c1-24(2)31(33(47)39(40,41)38(52)42-22-21-26-12-7-5-8-13-26)43-36(50)30-16-11-23-46(30)37(51)32(25(3)4)44-34(48)27-17-19-28(20-18-27)35(49)45-55(53,54)29-14-9-6-10-15-29/h5-10,12-15,17-20,24-25,30-32H,11,16,21-23H2,1-4H3,(H,42,52)(H,43,50)(H,44,48)(H,45,49)/t30-,31-,32-/m0/s1
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0.0600n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for human leukocyte elastase


J Med Chem 40: 3173-81 (1997)


Article DOI: 10.1021/jm970250z
BindingDB Entry DOI: 10.7270/Q2GT5M85
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50279775
PNG
((S)-3-Cyano-naphthalene-1-carboxylic acid {2-(3,4-...)
Show SMILES CN(C[C@@H](CCN1CCC(CC1)c1ccccc1[S@](C)=O)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(cc2ccccc12)C#N
Show InChI InChI=1S/C35H35Cl2N3O2S/c1-39(35(41)31-20-24(22-38)19-27-7-3-4-8-29(27)31)23-28(26-11-12-32(36)33(37)21-26)15-18-40-16-13-25(14-17-40)30-9-5-6-10-34(30)43(2)42/h3-12,19-21,25,28H,13-18,23H2,1-2H3/t28-,43+/m1/s1
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0.100n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Binding affinity against human cloned Tachykinin receptor 1 expressed in MEL cells


Bioorg Med Chem Lett 11: 2769-73 (2001)


BindingDB Entry DOI: 10.7270/Q2SJ1M4W
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50279775
PNG
((S)-3-Cyano-naphthalene-1-carboxylic acid {2-(3,4-...)
Show SMILES CN(C[C@@H](CCN1CCC(CC1)c1ccccc1[S@](C)=O)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(cc2ccccc12)C#N
Show InChI InChI=1S/C35H35Cl2N3O2S/c1-39(35(41)31-20-24(22-38)19-27-7-3-4-8-29(27)31)23-28(26-11-12-32(36)33(37)21-26)15-18-40-16-13-25(14-17-40)30-9-5-6-10-34(30)43(2)42/h3-12,19-21,25,28H,13-18,23H2,1-2H3/t28-,43+/m1/s1
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0.120n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of binding of [3H]SP to Tachykinin receptor 1 of human tachykinin receptor expressed in mouse erythroleukemia cells


J Med Chem 45: 3972-83 (2002)


BindingDB Entry DOI: 10.7270/Q2862H6T
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50105595
PNG
((R,S)-3-Cyano-naphthalene-1-carboxylic acid {2-(3,...)
Show SMILES CN(C[C@@H](CCN1CCC(CC1)c1ccccc1S(C)=O)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(cc2ccccc12)C#N
Show InChI InChI=1S/C35H35Cl2N3O2S/c1-39(35(41)31-20-24(22-38)19-27-7-3-4-8-29(27)31)23-28(26-11-12-32(36)33(37)21-26)15-18-40-16-13-25(14-17-40)30-9-5-6-10-34(30)43(2)42/h3-12,19-21,25,28H,13-18,23H2,1-2H3/t28-,43?/m1/s1
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0.120n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by PDSP Ki Database




J Pharmacol Exp Ther 298: 307-15 (2001)


BindingDB Entry DOI: 10.7270/Q2H130JX
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50118098
PNG
((S)-3-Cyano-naphthalene-1-carboxylic acid {2-(3,4-...)
Show SMILES COc1ccc(C2CCN(CC[C@H](CN(C)C(=O)c3cc(cc4ccccc34)C#N)c3ccc(Cl)c(Cl)c3)CC2)c(c1)[S@](C)=O
Show InChI InChI=1S/C36H37Cl2N3O3S/c1-40(36(42)32-19-24(22-39)18-27-6-4-5-7-30(27)32)23-28(26-8-11-33(37)34(38)20-26)14-17-41-15-12-25(13-16-41)31-10-9-29(44-2)21-35(31)45(3)43/h4-11,18-21,25,28H,12-17,23H2,1-3H3/t28-,45+/m1/s1
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0.140n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of binding of [3H]SP to Tachykinin receptor 1 of human tachykinin receptor expressed in mouse erythroleukemia cells


J Med Chem 45: 3972-83 (2002)


BindingDB Entry DOI: 10.7270/Q2862H6T
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50118100
PNG
(3-Cyano-2-methoxy-naphthalene-1-carboxylic acid ((...)
Show SMILES COc1c(cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(CC1)c1ccccc1[S@](C)=O)c1ccc(Cl)c(Cl)c1)C#N
Show InChI InChI=1S/C36H37Cl2N3O3S/c1-40(36(42)34-30-10-5-4-8-26(30)20-28(22-39)35(34)44-2)23-27(25-12-13-31(37)32(38)21-25)16-19-41-17-14-24(15-18-41)29-9-6-7-11-33(29)45(3)43/h4-13,20-21,24,27H,14-19,23H2,1-3H3/t27-,45+/m1/s1
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0.170n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of binding of [3H]SP to Tachykinin receptor 1 of human tachykinin receptor expressed in mouse erythroleukemia cells


J Med Chem 45: 3972-83 (2002)


BindingDB Entry DOI: 10.7270/Q2862H6T
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036095
PNG
(2-[5-Cyclohexanesulfonylamino-2-(4-fluoro-phenyl)-...)
Show SMILES CC(C)C(NC(=O)Cn1c(ncc(NS(=O)(=O)C2CCCCC2)c1=O)-c1ccc(F)cc1)B1OC(C)(C)C(C)(C)O1
Show InChI InChI=1S/C28H40BFN4O6S/c1-18(2)24(29-39-27(3,4)28(5,6)40-29)32-23(35)17-34-25(19-12-14-20(30)15-13-19)31-16-22(26(34)36)33-41(37,38)21-10-8-7-9-11-21/h12-16,18,21,24,33H,7-11,17H2,1-6H3,(H,32,35)
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0.210n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA


J Med Chem 38: 98-108 (1995)


BindingDB Entry DOI: 10.7270/Q2JW8CX7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50118099
PNG
(1'-[4-[(3-Cyano-2-methoxy-naphthalene-1-carbonyl)-...)
Show SMILES CNC(=O)C1(CCN(CC[C@H](CN(C)C(=O)c2c(OC)c(cc3ccccc23)C#N)c2ccc(Cl)c(Cl)c2)CC1)N1CCCCC1=O
Show InChI InChI=1S/C36H41Cl2N5O4/c1-40-35(46)36(43-16-7-6-10-31(43)44)14-18-42(19-15-36)17-13-26(24-11-12-29(37)30(38)21-24)23-41(2)34(45)32-28-9-5-4-8-25(28)20-27(22-39)33(32)47-3/h4-5,8-9,11-12,20-21,26H,6-7,10,13-19,23H2,1-3H3,(H,40,46)/t26-/m1/s1
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0.270n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of binding of [3H]SP to Tachykinin receptor 1 of human tachykinin receptor expressed in mouse erythroleukemia cells


J Med Chem 45: 3972-83 (2002)


BindingDB Entry DOI: 10.7270/Q2862H6T
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50175494
PNG
(1-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimeth...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CC[C@@](CCN2CCC(CC2)(C(N)=O)c2ccccc2)(C1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C34H39Cl2N3O5/c1-42-28-19-23(20-29(43-2)30(28)44-3)31(40)39-18-12-33(22-39,25-9-10-26(35)27(36)21-25)11-15-38-16-13-34(14-17-38,32(37)41)24-7-5-4-6-8-24/h4-10,19-21H,11-18,22H2,1-3H3,(H2,37,41)/t33-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Binding affinity against human cloned Tachykinin receptor 1 expressed in MEL cells


Bioorg Med Chem Lett 11: 2769-73 (2001)


BindingDB Entry DOI: 10.7270/Q2SJ1M4W
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50009073
PNG
(4-(5-cyclopentyloxycarbonylamino-1-methyl-1H-indol...)
Show SMILES COc1cc(ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1C
Show InChI InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)
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0.340n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition constant for displacement of [3H]-LTD4 on guinea pig lung parenchymal membranes


J Med Chem 37: 1282-97 (1994)


BindingDB Entry DOI: 10.7270/Q2SN0812
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Substance-K receptor


(Homo sapiens (Human))
BDBM50118098
PNG
((S)-3-Cyano-naphthalene-1-carboxylic acid {2-(3,4-...)
Show SMILES COc1ccc(C2CCN(CC[C@H](CN(C)C(=O)c3cc(cc4ccccc34)C#N)c3ccc(Cl)c(Cl)c3)CC2)c(c1)[S@](C)=O
Show InChI InChI=1S/C36H37Cl2N3O3S/c1-40(36(42)32-19-24(22-39)18-27-6-4-5-7-30(27)32)23-28(26-8-11-33(37)34(38)20-26)14-17-41-15-12-25(13-16-41)31-10-9-29(44-2)21-35(31)45(3)43/h4-11,18-21,25,28H,12-17,23H2,1-3H3/t28-,45+/m1/s1
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0.340n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of binding of [3H]NKA to human Tachykinin receptor 2 (NK2) in mouse erythroleukemia cells


J Med Chem 45: 3972-83 (2002)


BindingDB Entry DOI: 10.7270/Q2862H6T
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50061028
PNG
((S)-1-[(S)-2-(4-Methoxy-benzoylamino)-3-methyl-but...)
Show SMILES COc1ccc(cc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)CNCc1ccccc1
Show InChI InChI=1S/C32H42F2N4O5/c1-20(2)26(28(39)32(33,34)19-35-18-22-10-7-6-8-11-22)36-30(41)25-12-9-17-38(25)31(42)27(21(3)4)37-29(40)23-13-15-24(43-5)16-14-23/h6-8,10-11,13-16,20-21,25-27,35H,9,12,17-19H2,1-5H3,(H,36,41)(H,37,40)/t25-,26-,27-/m0/s1
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0.350n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for human leukocyte elastase


J Med Chem 40: 3173-81 (1997)


Article DOI: 10.1021/jm970250z
BindingDB Entry DOI: 10.7270/Q2GT5M85
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50061043
PNG
(CHEMBL106592 | [(S)-1-((S)-2-{(S)-3,3-Difluoro-1-i...)
Show SMILES CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)CNC(=O)c1cccnc1
Show InChI InChI=1S/C30H37F2N5O6/c1-18(2)23(25(38)30(31,32)17-34-26(39)20-10-8-14-33-16-20)35-27(40)22-13-9-15-37(22)28(41)24(19(3)4)36-29(42)43-21-11-6-5-7-12-21/h5-8,10-12,14,16,18-19,22-24H,9,13,15,17H2,1-4H3,(H,34,39)(H,35,40)(H,36,42)/t22-,23-,24-/m0/s1
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0.350n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for human leukocyte elastase


J Med Chem 40: 3173-81 (1997)


Article DOI: 10.1021/jm970250z
BindingDB Entry DOI: 10.7270/Q2GT5M85
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50061047
PNG
(((S)-2,2-Difluoro-5-methyl-4-{[(S)-1-((S)-3-methyl...)
Show SMILES CCCCOC(=O)NCC(F)(F)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Oc1ccccc1)C(C)C)C(C)C
Show InChI InChI=1S/C29H42F2N4O7/c1-6-7-16-41-27(39)32-17-29(30,31)24(36)22(18(2)3)33-25(37)21-14-11-15-35(21)26(38)23(19(4)5)34-28(40)42-20-12-9-8-10-13-20/h8-10,12-13,18-19,21-23H,6-7,11,14-17H2,1-5H3,(H,32,39)(H,33,37)(H,34,40)/t21-,22-,23-/m0/s1
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0.350n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for human leukocyte elastase


J Med Chem 40: 3173-81 (1997)


Article DOI: 10.1021/jm970250z
BindingDB Entry DOI: 10.7270/Q2GT5M85
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50061028
PNG
((S)-1-[(S)-2-(4-Methoxy-benzoylamino)-3-methyl-but...)
Show SMILES COc1ccc(cc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)CNCc1ccccc1
Show InChI InChI=1S/C32H42F2N4O5/c1-20(2)26(28(39)32(33,34)19-35-18-22-10-7-6-8-11-22)36-30(41)25-12-9-17-38(25)31(42)27(21(3)4)37-29(40)23-13-15-24(43-5)16-14-23/h6-8,10-11,13-16,20-21,25-27,35H,9,12,17-19H2,1-5H3,(H,36,41)(H,37,40)/t25-,26-,27-/m0/s1
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0.350n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase was determined


Bioorg Med Chem Lett 4: 2175-2178 (1994)


Article DOI: 10.1016/S0960-894X(00)80066-9
BindingDB Entry DOI: 10.7270/Q2B56JP9
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50041356
PNG
(1-Ethyl-3-[2-methoxy-4-(toluene-2-sulfonylaminocar...)
Show SMILES CCn1cc(Cc2ccc(cc2OC)C(=O)NS(=O)(=O)c2ccccc2C)c2cc(ccc12)C(=O)NCC(C)CC(F)(F)F
Show InChI InChI=1S/C32H34F3N3O5S/c1-5-38-19-25(26-15-23(12-13-27(26)38)30(39)36-18-20(2)17-32(33,34)35)14-22-10-11-24(16-28(22)43-4)31(40)37-44(41,42)29-9-7-6-8-21(29)3/h6-13,15-16,19-20H,5,14,17-18H2,1-4H3,(H,36,39)(H,37,40)
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0.380n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition constant for displacement of [3H]-LTD4 on guinea pig lung parenchymal membranes


J Med Chem 37: 1282-97 (1994)


BindingDB Entry DOI: 10.7270/Q2SN0812
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50061037
PNG
(CHEMBL302961 | {(S)-1-[(S)-2-((S)-3-Carbamoyl-3,3-...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)C(N)=O
Show InChI InChI=1S/C25H34F2N4O6/c1-14(2)18(20(32)25(26,27)23(28)35)29-21(33)17-11-8-12-31(17)22(34)19(15(3)4)30-24(36)37-13-16-9-6-5-7-10-16/h5-7,9-10,14-15,17-19H,8,11-13H2,1-4H3,(H2,28,35)(H,29,33)(H,30,36)/t17-,18-,19-/m0/s1
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0.380n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for human leukocyte elastase


J Med Chem 40: 3173-81 (1997)


Article DOI: 10.1021/jm970250z
BindingDB Entry DOI: 10.7270/Q2GT5M85
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50061037
PNG
(CHEMBL302961 | {(S)-1-[(S)-2-((S)-3-Carbamoyl-3,3-...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)C(N)=O
Show InChI InChI=1S/C25H34F2N4O6/c1-14(2)18(20(32)25(26,27)23(28)35)29-21(33)17-11-8-12-31(17)22(34)19(15(3)4)30-24(36)37-13-16-9-6-5-7-10-16/h5-7,9-10,14-15,17-19H,8,11-13H2,1-4H3,(H2,28,35)(H,29,33)(H,30,36)/t17-,18-,19-/m0/s1
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0.380n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase was determined


Bioorg Med Chem Lett 4: 2175-2178 (1994)


Article DOI: 10.1016/S0960-894X(00)80066-9
BindingDB Entry DOI: 10.7270/Q2B56JP9
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50283099
PNG
(((S)-2,2-Difluoro-5-methyl-4-{[(S)-1-((S)-3-methyl...)
Show SMILES CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)CNC(=O)OC(C)(C)C
Show InChI InChI=1S/C29H42F2N4O7/c1-17(2)21(23(36)29(30,31)16-32-26(39)42-28(5,6)7)33-24(37)20-14-11-15-35(20)25(38)22(18(3)4)34-27(40)41-19-12-9-8-10-13-19/h8-10,12-13,17-18,20-22H,11,14-16H2,1-7H3,(H,32,39)(H,33,37)(H,34,40)/t20-,21-,22-/m0/s1
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0.390n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase was determined


Bioorg Med Chem Lett 4: 2175-2178 (1994)


Article DOI: 10.1016/S0960-894X(00)80066-9
BindingDB Entry DOI: 10.7270/Q2B56JP9
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM25771
PNG
(1-hydroxy-2-naphthoic acid;4-[1-hydroxy-2-[6-(4-ph...)
Show SMILES OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc1ccccc1
Show InChI InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2
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0.390n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]cyanopindolol from human recombinant beta2 adrenergic receptor expressed in CHO cells by filtration assay


J Med Chem 53: 3675-84 (2010)


Article DOI: 10.1021/jm100068m
BindingDB Entry DOI: 10.7270/Q27H1JRT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Substance-P receptor


(Homo sapiens (Human))
BDBM50138823
PNG
(3-Cyano-2-ethyl-naphthalene-1-carboxylic acid ((S)...)
Show SMILES CCc1c(cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(CC1)c1ccccc1[S@](C)=O)c1ccc(Cl)c(Cl)c1)C#N
Show InChI InChI=1S/C37H39Cl2N3O2S/c1-4-30-29(23-40)21-27-9-5-6-11-32(27)36(30)37(43)41(2)24-28(26-13-14-33(38)34(39)22-26)17-20-42-18-15-25(16-19-42)31-10-7-8-12-35(31)45(3)44/h5-14,21-22,25,28H,4,15-20,24H2,1-3H3/t28-,45+/m1/s1
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0.400n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Tachykinin receptor 1 was determined by using [3H]-SP as a radioligand


J Med Chem 47: 519-29 (2004)


Article DOI: 10.1021/jm030197g
BindingDB Entry DOI: 10.7270/Q2FJ2G6D
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50041349
PNG
(3-[2-Methoxy-4-(toluene-2-sulfonylaminocarbonyl)-b...)
Show SMILES COc1cc(ccc1Cc1cn(C)c2ccc(cc12)C(=O)NC[C@H](C)CC(F)(F)F)C(=O)NS(=O)(=O)c1ccccc1C
Show InChI InChI=1S/C31H32F3N3O5S/c1-19(16-31(32,33)34)17-35-29(38)22-11-12-26-25(14-22)24(18-37(26)3)13-21-9-10-23(15-27(21)42-4)30(39)36-43(40,41)28-8-6-5-7-20(28)2/h5-12,14-15,18-19H,13,16-17H2,1-4H3,(H,35,38)(H,36,39)/t19-/m1/s1
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0.420n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition constant for displacement of [3H]-LTD4 on guinea pig lung parenchymal membranes


J Med Chem 37: 1282-97 (1994)


BindingDB Entry DOI: 10.7270/Q2SN0812
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50306587
PNG
(6-Fluoro-N-(6-(4-methoxytetrahydro-2H-pyran-4-yl)p...)
Show SMILES COC1(CCOCC1)c1ccc(NC(=O)c2cc(=O)c3cc(F)cc(-c4c(C)nn(C)c4C)c3o2)cn1 |(27.97,-16.65,;26.65,-17.44,;26.66,-18.99,;26.66,-20.53,;27.99,-21.29,;29.33,-20.52,;29.33,-18.98,;27.99,-18.21,;25.33,-18.23,;24,-19,;22.66,-18.23,;22.67,-16.69,;21.33,-15.93,;20,-16.7,;20,-18.24,;18.66,-15.93,;18.66,-14.39,;17.31,-13.61,;17.31,-12.07,;15.98,-14.4,;14.65,-13.63,;13.32,-14.4,;11.99,-13.63,;13.32,-15.95,;14.65,-16.72,;14.65,-18.27,;15.9,-19.17,;17.36,-18.7,;15.42,-20.64,;13.88,-20.64,;12.98,-21.89,;13.41,-19.17,;11.94,-18.7,;15.99,-15.94,;17.33,-16.71,;23.99,-15.92,;25.32,-16.68,)|
Show InChI InChI=1S/C27H27FN4O5/c1-15-24(16(2)32(3)31-15)20-12-17(28)11-19-21(33)13-22(37-25(19)20)26(34)30-18-5-6-23(29-14-18)27(35-4)7-9-36-10-8-27/h5-6,11-14H,7-10H2,1-4H3,(H,30,34)
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0.430n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1B receptor expressed in CHO cells


J Med Chem 53: 1876-80 (2010)


Article DOI: 10.1021/jm901200t
BindingDB Entry DOI: 10.7270/Q25D8RZ0
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50041357
PNG
(1-[2-Methoxy-4-(toluene-2-sulfonylaminocarbonyl)-b...)
Show SMILES COc1cc(ccc1Cn1cc(C)c2ccc(cc12)C(=O)NCC(C)CC(F)(F)F)C(=O)NS(=O)(=O)c1ccccc1C
Show InChI InChI=1S/C31H32F3N3O5S/c1-19(15-31(32,33)34)16-35-29(38)22-11-12-25-21(3)17-37(26(25)13-22)18-24-10-9-23(14-27(24)42-4)30(39)36-43(40,41)28-8-6-5-7-20(28)2/h5-14,17,19H,15-16,18H2,1-4H3,(H,35,38)(H,36,39)
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0.440n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition constant for displacement of [3H]-LTD4 on guinea pig lung parenchymal membranes


J Med Chem 37: 1282-97 (1994)


BindingDB Entry DOI: 10.7270/Q2SN0812
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50041344
PNG
(3-[2-Methoxy-4-(toluene-2-sulfonylaminocarbonyl)-b...)
Show SMILES COc1cc(ccc1Cc1cn(C)c2ccc(cc12)C(=O)NCC(C)CC(F)(F)F)C(=O)NS(=O)(=O)c1ccccc1C
Show InChI InChI=1S/C31H32F3N3O5S/c1-19(16-31(32,33)34)17-35-29(38)22-11-12-26-25(14-22)24(18-37(26)3)13-21-9-10-23(15-27(21)42-4)30(39)36-43(40,41)28-8-6-5-7-20(28)2/h5-12,14-15,18-19H,13,16-17H2,1-4H3,(H,35,38)(H,36,39)
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0.570n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition constant for displacement of [3H]-LTD4 on guinea pig lung parenchymal membranes


J Med Chem 37: 1282-97 (1994)


BindingDB Entry DOI: 10.7270/Q2SN0812
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50041336
PNG
(3-[4-(2-Chloro-benzenesulfonylaminocarbonyl)-2-met...)
Show SMILES COc1cc(ccc1Cc1cn(C)c2ccc(cc12)C(=O)NCC(C)CC(F)(F)F)C(=O)NS(=O)(=O)c1ccccc1Cl
Show InChI InChI=1S/C30H29ClF3N3O5S/c1-18(15-30(32,33)34)16-35-28(38)20-10-11-25-23(13-20)22(17-37(25)2)12-19-8-9-21(14-26(19)42-3)29(39)36-43(40,41)27-7-5-4-6-24(27)31/h4-11,13-14,17-18H,12,15-16H2,1-3H3,(H,35,38)(H,36,39)
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0.570n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition constant for displacement of [3H]-LTD4 on guinea pig lung parenchymal membranes


J Med Chem 37: 1282-97 (1994)


BindingDB Entry DOI: 10.7270/Q2SN0812
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50031210
PNG
(2-((S)-2-{[(S)-1-((S)-2-Benzyloxycarbonylamino-3-m...)
Show SMILES COC(=O)c1ccc2oc(nc2c1)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C
Show InChI InChI=1S/C32H38N4O8/c1-18(2)25(27(37)29-33-22-16-21(31(40)42-5)13-14-24(22)44-29)34-28(38)23-12-9-15-36(23)30(39)26(19(3)4)35-32(41)43-17-20-10-7-6-8-11-20/h6-8,10-11,13-14,16,18-19,23,25-26H,9,12,15,17H2,1-5H3,(H,34,38)(H,35,41)/t23-,25-,26-/m0/s1
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0.580n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for human leukocyte elastase


J Med Chem 40: 3173-81 (1997)


Article DOI: 10.1021/jm970250z
BindingDB Entry DOI: 10.7270/Q2GT5M85
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50279775
PNG
((S)-3-Cyano-naphthalene-1-carboxylic acid {2-(3,4-...)
Show SMILES CN(C[C@@H](CCN1CCC(CC1)c1ccccc1[S@](C)=O)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(cc2ccccc12)C#N
Show InChI InChI=1S/C35H35Cl2N3O2S/c1-39(35(41)31-20-24(22-38)19-27-7-3-4-8-29(27)31)23-28(26-11-12-32(36)33(37)21-26)15-18-40-16-13-25(14-17-40)30-9-5-6-10-34(30)43(2)42/h3-12,19-21,25,28H,13-18,23H2,1-2H3/t28-,43+/m1/s1
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0.600n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Binding affinity against human cloned Tachykinin receptor 2 expressed in MEL cells


Bioorg Med Chem Lett 11: 2769-73 (2001)


BindingDB Entry DOI: 10.7270/Q2SJ1M4W
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50105595
PNG
((R,S)-3-Cyano-naphthalene-1-carboxylic acid {2-(3,...)
Show SMILES CN(C[C@@H](CCN1CCC(CC1)c1ccccc1S(C)=O)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(cc2ccccc12)C#N
Show InChI InChI=1S/C35H35Cl2N3O2S/c1-39(35(41)31-20-24(22-38)19-27-7-3-4-8-29(27)31)23-28(26-11-12-32(36)33(37)21-26)15-18-40-16-13-25(14-17-40)30-9-5-6-10-34(30)43(2)42/h3-12,19-21,25,28H,13-18,23H2,1-2H3/t28-,43?/m1/s1
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0.610n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by PDSP Ki Database




J Pharmacol Exp Ther 298: 307-15 (2001)


BindingDB Entry DOI: 10.7270/Q2H130JX
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50279775
PNG
((S)-3-Cyano-naphthalene-1-carboxylic acid {2-(3,4-...)
Show SMILES CN(C[C@@H](CCN1CCC(CC1)c1ccccc1[S@](C)=O)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(cc2ccccc12)C#N
Show InChI InChI=1S/C35H35Cl2N3O2S/c1-39(35(41)31-20-24(22-38)19-27-7-3-4-8-29(27)31)23-28(26-11-12-32(36)33(37)21-26)15-18-40-16-13-25(14-17-40)30-9-5-6-10-34(30)43(2)42/h3-12,19-21,25,28H,13-18,23H2,1-2H3/t28-,43+/m1/s1
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0.640n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of binding of [3H]NKA to human Tachykinin receptor 2 (NK2) expressed in mouse erythroleukemia cells


J Med Chem 45: 3972-83 (2002)


BindingDB Entry DOI: 10.7270/Q2862H6T
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50061044
PNG
(2-((S)-3-Methyl-2-{[(S)-1-((S)-3-methyl-2-phenoxyc...)
Show SMILES COC(=O)c1ccc2oc(nc2c1)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Oc1ccccc1)C(C)C)C(C)C
Show InChI InChI=1S/C31H36N4O8/c1-17(2)24(26(36)28-32-21-16-19(30(39)41-5)13-14-23(21)43-28)33-27(37)22-12-9-15-35(22)29(38)25(18(3)4)34-31(40)42-20-10-7-6-8-11-20/h6-8,10-11,13-14,16-18,22,24-25H,9,12,15H2,1-5H3,(H,33,37)(H,34,40)/t22-,24-,25-/m0/s1
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0.640n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for human leukocyte elastase


J Med Chem 40: 3173-81 (1997)


Article DOI: 10.1021/jm970250z
BindingDB Entry DOI: 10.7270/Q2GT5M85
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50061035
PNG
(2-((S)-3-Methyl-2-{[(S)-1-((S)-3-methyl-2-phenoxyc...)
Show SMILES COC(=O)c1ccc2nc(oc2c1)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Oc1ccccc1)C(C)C)C(C)C
Show InChI InChI=1S/C31H36N4O8/c1-17(2)24(26(36)28-32-21-14-13-19(30(39)41-5)16-23(21)43-28)33-27(37)22-12-9-15-35(22)29(38)25(18(3)4)34-31(40)42-20-10-7-6-8-11-20/h6-8,10-11,13-14,16-18,22,24-25H,9,12,15H2,1-5H3,(H,33,37)(H,34,40)/t22-,24-,25-/m0/s1
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0.640n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for human leukocyte elastase


J Med Chem 40: 3173-81 (1997)


Article DOI: 10.1021/jm970250z
BindingDB Entry DOI: 10.7270/Q2GT5M85
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50283102
PNG
((S)-1-[(S)-2-(4-Methoxy-benzoylamino)-3-methyl-but...)
Show SMILES COc1ccc(cc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)C(N)=O
Show InChI InChI=1S/C25H34F2N4O6/c1-13(2)18(20(32)25(26,27)24(28)36)29-22(34)17-7-6-12-31(17)23(35)19(14(3)4)30-21(33)15-8-10-16(37-5)11-9-15/h8-11,13-14,17-19H,6-7,12H2,1-5H3,(H2,28,36)(H,29,34)(H,30,33)/t17-,18-,19-/m0/s1
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0.650n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase was determined


Bioorg Med Chem Lett 4: 2175-2178 (1994)


Article DOI: 10.1016/S0960-894X(00)80066-9
BindingDB Entry DOI: 10.7270/Q2B56JP9
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50061049
PNG
(2-[(S)-2-({(S)-1-[(S)-2-(4-Methoxy-benzoylamino)-3...)
Show SMILES COC(=O)c1ccc2oc(nc2c1)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C)C(C)C
Show InChI InChI=1S/C32H38N4O8/c1-17(2)25(27(37)30-33-22-16-20(32(41)43-6)11-14-24(22)44-30)34-29(39)23-8-7-15-36(23)31(40)26(18(3)4)35-28(38)19-9-12-21(42-5)13-10-19/h9-14,16-18,23,25-26H,7-8,15H2,1-6H3,(H,34,39)(H,35,38)/t23-,25-,26-/m0/s1
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0.650n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for human leukocyte elastase


J Med Chem 40: 3173-81 (1997)


Article DOI: 10.1021/jm970250z
BindingDB Entry DOI: 10.7270/Q2GT5M85
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50035948
PNG
(2-[3-(4-Acetylamino-benzenesulfonylamino)-2-oxo-6-...)
Show SMILES CC(C)C(NC(=O)Cn1c(ccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1=O)-c1ccccc1)C(=O)C(F)(F)F
Show InChI InChI=1S/C27H27F3N4O6S/c1-16(2)24(25(37)27(28,29)30)32-23(36)15-34-22(18-7-5-4-6-8-18)14-13-21(26(34)38)33-41(39,40)20-11-9-19(10-12-20)31-17(3)35/h4-14,16,24,33H,15H2,1-3H3,(H,31,35)(H,32,36)
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0.700n/an/an/an/an/an/an/an/a



Zeneca Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Binding affinity against human leukocyte elastase (HLE) enzyme


J Med Chem 37: 3313-26 (1994)


BindingDB Entry DOI: 10.7270/Q2NK3D3T
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50035948
PNG
(2-[3-(4-Acetylamino-benzenesulfonylamino)-2-oxo-6-...)
Show SMILES CC(C)C(NC(=O)Cn1c(ccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1=O)-c1ccccc1)C(=O)C(F)(F)F
Show InChI InChI=1S/C27H27F3N4O6S/c1-16(2)24(25(37)27(28,29)30)32-23(36)15-34-22(18-7-5-4-6-8-18)14-13-21(26(34)38)33-41(39,40)20-11-9-19(10-12-20)31-17(3)35/h4-14,16,24,33H,15H2,1-3H3,(H,31,35)(H,32,36)
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0.700n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition constant (Ki) against human leukocyte elastase (HLE-catalyzed hydrolysis of MeO-Suc-Ala-Ala-Pro-Ala-pNA)


J Med Chem 38: 212-5 (1995)


BindingDB Entry DOI: 10.7270/Q2KW5F3G
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50061054
PNG
(CHEMBL110125 | CHEMBL66128 | {(S)-1-[(S)-2-((S)-4-...)
Show SMILES CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)CN
Show InChI InChI=1S/C24H34F2N4O5/c1-14(2)18(20(31)24(25,26)13-27)28-21(32)17-11-8-12-30(17)22(33)19(15(3)4)29-23(34)35-16-9-6-5-7-10-16/h5-7,9-10,14-15,17-19H,8,11-13,27H2,1-4H3,(H,28,32)(H,29,34)/t17-,18-,19-/m0/s1
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0.810n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase was determined


Bioorg Med Chem Lett 4: 2175-2178 (1994)


Article DOI: 10.1016/S0960-894X(00)80066-9
BindingDB Entry DOI: 10.7270/Q2B56JP9
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50061054
PNG
(CHEMBL110125 | CHEMBL66128 | {(S)-1-[(S)-2-((S)-4-...)
Show SMILES CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)CN
Show InChI InChI=1S/C24H34F2N4O5/c1-14(2)18(20(31)24(25,26)13-27)28-21(32)17-11-8-12-30(17)22(33)19(15(3)4)29-23(34)35-16-9-6-5-7-10-16/h5-7,9-10,14-15,17-19H,8,11-13,27H2,1-4H3,(H,28,32)(H,29,34)/t17-,18-,19-/m0/s1
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0.810n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for human leukocyte elastase


J Med Chem 40: 3173-81 (1997)


Article DOI: 10.1021/jm970250z
BindingDB Entry DOI: 10.7270/Q2GT5M85
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50061036
PNG
(CHEMBL304114 | {(S)-1-[(S)-2-((S)-3,3-Difluoro-1-i...)
Show SMILES CNC(=O)C(F)(F)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Oc1ccccc1)C(C)C)C(C)C
Show InChI InChI=1S/C25H34F2N4O6/c1-14(2)18(20(32)25(26,27)23(35)28-5)29-21(33)17-12-9-13-31(17)22(34)19(15(3)4)30-24(36)37-16-10-7-6-8-11-16/h6-8,10-11,14-15,17-19H,9,12-13H2,1-5H3,(H,28,35)(H,29,33)(H,30,36)/t17-,18-,19-/m0/s1
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0.850n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase was determined


Bioorg Med Chem Lett 4: 2175-2178 (1994)


Article DOI: 10.1016/S0960-894X(00)80066-9
BindingDB Entry DOI: 10.7270/Q2B56JP9
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50061036
PNG
(CHEMBL304114 | {(S)-1-[(S)-2-((S)-3,3-Difluoro-1-i...)
Show SMILES CNC(=O)C(F)(F)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Oc1ccccc1)C(C)C)C(C)C
Show InChI InChI=1S/C25H34F2N4O6/c1-14(2)18(20(32)25(26,27)23(35)28-5)29-21(33)17-12-9-13-31(17)22(34)19(15(3)4)30-24(36)37-16-10-7-6-8-11-16/h6-8,10-11,14-15,17-19H,9,12-13H2,1-5H3,(H,28,35)(H,29,33)(H,30,36)/t17-,18-,19-/m0/s1
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0.850n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for human leukocyte elastase


J Med Chem 40: 3173-81 (1997)


Article DOI: 10.1021/jm970250z
BindingDB Entry DOI: 10.7270/Q2GT5M85
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50409575
PNG
(CHEMBL339767 | ZD-7944)
Show SMILES CCN1[C@H]([C@@H](CCN2CCC(CC2)c2ccccc2[S@](C)=O)c2ccc(Cl)c(Cl)c2)c2ccccc2C1=O
Show InChI InChI=1S/C31H34Cl2N2O2S/c1-3-35-30(25-9-4-5-10-26(25)31(35)36)24(22-12-13-27(32)28(33)20-22)16-19-34-17-14-21(15-18-34)23-8-6-7-11-29(23)38(2)37/h4-13,20-21,24,30H,3,14-19H2,1-2H3/t24-,30+,38-/m0/s1
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0.920n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of binding of [3H]NKA to human Tachykinin receptor 2 (NK2) expressed in mouse erythroleukemia cells


J Med Chem 45: 3972-83 (2002)


BindingDB Entry DOI: 10.7270/Q2862H6T
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50041291
PNG
(2-[(R)-3-(1,1-Dimethyl-2-phenyl-ethyl)-2,4,8-triox...)
Show SMILES CC(C)C(NC(=O)Cn1c(cc2c([nH]c(=O)n(c2=O)C(C)(C)Cc2ccccc2)c1=O)-c1ccccc1)C(=O)C(F)(F)F
Show InChI InChI=1S/C31H31F3N4O5/c1-18(2)24(26(40)31(32,33)34)35-23(39)17-37-22(20-13-9-6-10-14-20)15-21-25(28(37)42)36-29(43)38(27(21)41)30(3,4)16-19-11-7-5-8-12-19/h5-15,18,24H,16-17H2,1-4H3,(H,35,39)(H,36,43)
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0.930n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of Human Leukocyte Elastase (HLE)


J Med Chem 37: 1259-61 (1994)


BindingDB Entry DOI: 10.7270/Q2251H7P
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036124
PNG
((2-(4-Fluoro-phenyl)-1-{[2-methyl-1-(4,4,5,5-tetra...)
Show SMILES CC(C)C(NC(=O)Cn1c(ncc(NC(=O)OCc2c(C)cncc2C)c1=O)-c1ccc(F)cc1)B1OC(C)(C)C(C)(C)O1
Show InChI InChI=1S/C31H39BFN5O6/c1-18(2)26(32-43-30(5,6)31(7,8)44-32)37-25(39)16-38-27(21-9-11-22(33)12-10-21)35-15-24(28(38)40)36-29(41)42-17-23-19(3)13-34-14-20(23)4/h9-15,18,26H,16-17H2,1-8H3,(H,36,41)(H,37,39)
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0.960n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA


J Med Chem 38: 98-108 (1995)


BindingDB Entry DOI: 10.7270/Q2JW8CX7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50306591
PNG
(6-Fluoro-N-(6-(4-methoxytetrahydro-2H-pyran-4-yl)p...)
Show SMILES COC1(CCOCC1)c1ccc(NC(=O)C2CCc3cc(F)cc(-c4c(C)nn(C)c4C)c3O2)cn1 |(8.7,-32.23,;7.37,-33.01,;7.39,-34.56,;7.39,-36.1,;8.72,-36.86,;10.06,-36.09,;10.05,-34.55,;8.71,-33.78,;6.06,-33.8,;4.72,-34.57,;3.39,-33.8,;3.39,-32.26,;2.06,-31.5,;.73,-32.27,;.73,-33.81,;-.61,-31.5,;-.62,-29.96,;-1.96,-29.19,;-3.29,-29.97,;-4.62,-29.2,;-5.95,-29.98,;-7.29,-29.21,;-5.95,-31.52,;-4.62,-32.29,;-4.62,-33.84,;-3.38,-34.74,;-1.91,-34.27,;-3.85,-36.21,;-5.39,-36.21,;-6.3,-37.46,;-5.87,-34.75,;-7.33,-34.27,;-3.28,-31.52,;-1.94,-32.28,;4.71,-31.49,;6.05,-32.25,)|
Show InChI InChI=1S/C27H31FN4O4/c1-16-24(17(2)32(3)31-16)21-14-19(28)13-18-5-7-22(36-25(18)21)26(33)30-20-6-8-23(29-15-20)27(34-4)9-11-35-12-10-27/h6,8,13-15,22H,5,7,9-12H2,1-4H3,(H,30,33)
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0.960n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1B receptor expressed in CHO cells


J Med Chem 53: 1876-80 (2010)


Article DOI: 10.1021/jm901200t
BindingDB Entry DOI: 10.7270/Q25D8RZ0
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50175494
PNG
(1-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimeth...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CC[C@@](CCN2CCC(CC2)(C(N)=O)c2ccccc2)(C1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C34H39Cl2N3O5/c1-42-28-19-23(20-29(43-2)30(28)44-3)31(40)39-18-12-33(22-39,25-9-10-26(35)27(36)21-25)11-15-38-16-13-34(14-17-38,32(37)41)24-7-5-4-6-8-24/h4-10,19-21H,11-18,22H2,1-3H3,(H2,37,41)/t33-/m0/s1
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1n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Binding affinity against human cloned Tachykinin receptor 2 expressed in MEL cells


Bioorg Med Chem Lett 11: 2769-73 (2001)


BindingDB Entry DOI: 10.7270/Q2SJ1M4W
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50061027
PNG
(((S)-4-{[(S)-1-((S)-2-Benzyloxycarbonylamino-3-met...)
Show SMILES CCCCOC(=O)NCC(F)(F)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C
Show InChI InChI=1S/C30H44F2N4O7/c1-6-7-16-42-28(40)33-18-30(31,32)25(37)23(19(2)3)34-26(38)22-14-11-15-36(22)27(39)24(20(4)5)35-29(41)43-17-21-12-9-8-10-13-21/h8-10,12-13,19-20,22-24H,6-7,11,14-18H2,1-5H3,(H,33,40)(H,34,38)(H,35,41)/t22-,23-,24-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for human leukocyte elastase


J Med Chem 40: 3173-81 (1997)


Article DOI: 10.1021/jm970250z
BindingDB Entry DOI: 10.7270/Q2GT5M85
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50283092
PNG
(((S)-4-{[(S)-1-((S)-2-Benzyloxycarbonylamino-3-met...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)CNC(=O)OC(C)(C)C
Show InChI InChI=1S/C30H44F2N4O7/c1-18(2)22(24(37)30(31,32)17-33-27(40)43-29(5,6)7)34-25(38)21-14-11-15-36(21)26(39)23(19(3)4)35-28(41)42-16-20-12-9-8-10-13-20/h8-10,12-13,18-19,21-23H,11,14-17H2,1-7H3,(H,33,40)(H,34,38)(H,35,41)/t21-,22-,23-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase was determined


Bioorg Med Chem Lett 4: 2175-2178 (1994)


Article DOI: 10.1016/S0960-894X(00)80066-9
BindingDB Entry DOI: 10.7270/Q2B56JP9
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50041350
PNG
(3-[2-Methoxy-4-(toluene-2-sulfonylaminocarbonyl)-b...)
Show SMILES COc1cc(ccc1Cc1cn(C)c2ccc(cc12)C(=O)NCCC(C(F)(F)F)C(F)(F)F)C(=O)NS(=O)(=O)c1ccccc1C
Show InChI InChI=1S/C31H29F6N3O5S/c1-18-6-4-5-7-26(18)46(43,44)39-29(42)21-9-8-19(25(16-21)45-3)14-22-17-40(2)24-11-10-20(15-23(22)24)28(41)38-13-12-27(30(32,33)34)31(35,36)37/h4-11,15-17,27H,12-14H2,1-3H3,(H,38,41)(H,39,42)
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1.20n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition constant for displacement of [3H]-LTD4 on guinea pig lung parenchymal membranes


J Med Chem 37: 1282-97 (1994)


BindingDB Entry DOI: 10.7270/Q2SN0812
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50138823
PNG
(3-Cyano-2-ethyl-naphthalene-1-carboxylic acid ((S)...)
Show SMILES CCc1c(cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(CC1)c1ccccc1[S@](C)=O)c1ccc(Cl)c(Cl)c1)C#N
Show InChI InChI=1S/C37H39Cl2N3O2S/c1-4-30-29(23-40)21-27-9-5-6-11-32(27)36(30)37(43)41(2)24-28(26-13-14-33(38)34(39)22-26)17-20-42-18-15-25(16-19-42)31-10-7-8-12-35(31)45(3)44/h5-14,21-22,25,28H,4,15-20,24H2,1-3H3/t28-,45+/m1/s1
PDB
MMDB

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PC cid
PC sid
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Article
PubMed
1.24n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Tachykinin receptor 1 was determined by using [3H]-SP as a radioligand


J Med Chem 47: 519-29 (2004)


Article DOI: 10.1021/jm030197g
BindingDB Entry DOI: 10.7270/Q2FJ2G6D
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50041352
PNG
(3-[2-Methoxy-4-(toluene-2-sulfonylaminocarbonyl)-b...)
Show SMILES COc1cc(ccc1Cc1cn(C)c2ccc(cc12)C(=O)NCC1CC(F)(F)C(F)(F)C1)C(=O)NS(=O)(=O)c1ccccc1C
Show InChI InChI=1S/C32H31F4N3O5S/c1-19-6-4-5-7-28(19)45(42,43)38-30(41)23-9-8-21(27(14-23)44-3)12-24-18-39(2)26-11-10-22(13-25(24)26)29(40)37-17-20-15-31(33,34)32(35,36)16-20/h4-11,13-14,18,20H,12,15-17H2,1-3H3,(H,37,40)(H,38,41)
PDB

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PC cid
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1.30n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition constant for displacement of [3H]-LTD4 on guinea pig lung parenchymal membranes


J Med Chem 37: 1282-97 (1994)


BindingDB Entry DOI: 10.7270/Q2SN0812
More data for this
Ligand-Target Pair
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