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Compile Data Set for Download or QSAR

Found 999 hits with Last Name = 'finke' and Initial = 'pe'   
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
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50071484
PNG
(CHEMBL308148 | N-[(R)-4-(4-Acetylamino-4-phenyl-pi...)
Show SMILES CN(C[C@@H](CCN1CCC(CC1)(NC(C)=O)c1ccccc1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
Show InChI InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1
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0.510n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro to inhibit the binding of [125I]-NKA to its receptor in rat duodenum membrane


Bioorg Med Chem Lett 3: 319-322 (1993)


Article DOI: 10.1016/S0960-894X(01)80901-X
BindingDB Entry DOI: 10.7270/Q2CR5T9G
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50088301
PNG
((E)-N,N-dimethyl-N-(4-(2-p-tolyl-6,7-dihydro-5H-be...)
Show SMILES Cc1ccc(cc1)-c1ccc2CCCC(=Cc2c1)C(=O)Nc1ccc(C[N+](C)(C)C2CCOCC2)cc1
Show InChI InChI=1S/C33H38N2O2/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3/p+1
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1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against specific binding of [125I]-MIP-1 alpha to human CCR5 receptor


Bioorg Med Chem Lett 11: 265-70 (2001)


Article DOI: 10.1016/s0960-894x(00)00639-9
BindingDB Entry DOI: 10.7270/Q2668CFZ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50015931
PNG
(3-Benzenesulfonylmethyl-7-methoxy-5,5,8-trioxo-5la...)
Show SMILES CO[C@@H]1C2N(C1=O)C(C(=O)OC(C)(C)C)=C(CS(=O)(=O)c1ccccc1)CS2(=O)=O
Show InChI InChI=1S/C19H23NO8S2/c1-19(2,3)28-18(22)14-12(10-29(23,24)13-8-6-5-7-9-13)11-30(25,26)17-15(27-4)16(21)20(14)17/h5-9,15,17H,10-11H2,1-4H3/t15-,17?/m0/s1
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220n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase (HLE)


J Med Chem 33: 2529-35 (1990)


Article DOI: 10.1021/jm00171a030
BindingDB Entry DOI: 10.7270/Q2FQ9VK8
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50003164
PNG
(1-[3-(6-Hydroxy-2-methyl-5-oxo-2,5-dihydro-[1,2,4]...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)N1CCCC1C(O)=O)=C(CSc1nc(=O)c(=O)[nH]n1C)CS2(=O)=O
Show InChI InChI=1S/C18H21N5O9S2/c1-21-18(19-12(24)13(25)20-21)33-6-8-7-34(30,31)16-11(32-2)15(27)23(16)10(8)14(26)22-5-3-4-9(22)17(28)29/h9,11,16H,3-7H2,1-2H3,(H,20,25)(H,28,29)/t9?,11-,16+/m0/s1
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250n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase


J Med Chem 35: 3731-44 (1992)


Article DOI: 10.1021/jm00099a002
BindingDB Entry DOI: 10.7270/Q2BP03D7
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50003161
PNG
(3-Ethyl-7-methoxy-5,5,8-trioxo-5lambda*6*-thia-1-a...)
Show SMILES CCC1=C(N2[C@@H]([C@@H](OC)C2=O)S(=O)(=O)C1)C(=O)OCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C18H19NO8S/c1-3-11-9-28(24,25)16-14(26-2)15(20)19(16)13(11)18(23)27-8-10-4-6-12(7-5-10)17(21)22/h4-7,14,16H,3,8-9H2,1-2H3,(H,21,22)/t14-,16+/m0/s1
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500n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Second order rate constant for the in vitro inhibitory activity against human leukocyte elastase


J Med Chem 35: 3731-44 (1992)


Article DOI: 10.1021/jm00099a002
BindingDB Entry DOI: 10.7270/Q2BP03D7
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50281051
PNG
((2S,5R,6S)-6-Ethoxy-3,3-dimethyl-4,4,7-trioxo-4lam...)
Show SMILES CCO[C@@H]1[C@@H]2N([C@@H](C(=O)OCc3ccc(cc3)C(O)=O)C(C)(C)S2(=O)=O)C1=O
Show InChI InChI=1S/C18H21NO8S/c1-4-26-12-14(20)19-13(18(2,3)28(24,25)15(12)19)17(23)27-9-10-5-7-11(8-6-10)16(21)22/h5-8,12-13,15H,4,9H2,1-3H3,(H,21,22)/t12-,13-,15+/m0/s1
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1.30E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro for its inhibitory effect against Elastase using Suc-Ala--Ala-Pro-Ala-pNA as substrate


Bioorg Med Chem Lett 3: 2289-2294 (1993)


Article DOI: 10.1016/S0960-894X(01)80941-0
BindingDB Entry DOI: 10.7270/Q2NC614S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50281052
PNG
((2S,5R,6S)-3,3-Dimethyl-4,7-dioxo-6-(2,2,2-trifluo...)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@@H](NC(=O)C(F)(F)F)C2=O)S1=O)C(=O)OCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C18H17F3N2O7S/c1-17(2)11(15(27)30-7-8-3-5-9(6-4-8)14(25)26)23-12(24)10(13(23)31(17)29)22-16(28)18(19,20)21/h3-6,10-11,13H,7H2,1-2H3,(H,22,28)(H,25,26)/t10-,11-,13+,31?/m0/s1
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1.50E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro for its inhibitory effect against Elastase using Suc-Ala--Ala-Pro-Ala-pNA as substrate


Bioorg Med Chem Lett 3: 2289-2294 (1993)


Article DOI: 10.1016/S0960-894X(01)80941-0
BindingDB Entry DOI: 10.7270/Q2NC614S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50015926
PNG
(7-Methoxy-3-methoxymethyl-5,5,8-trioxo-5lambda*6*-...)
Show SMILES COCC1=C(N2C([C@@H](OC)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C14H21NO7S/c1-14(2,3)22-13(17)9-8(6-20-4)7-23(18,19)12-10(21-5)11(16)15(9)12/h10,12H,6-7H2,1-5H3/t10-,12?/m0/s1
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1.60E+3n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase (HLE)


J Med Chem 33: 2529-35 (1990)


Article DOI: 10.1021/jm00171a030
BindingDB Entry DOI: 10.7270/Q2FQ9VK8
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50368407
PNG
(CHEMBL446371 | L-658758)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)N1CCC[C@H]1C(O)=O)=C(COC(C)=O)CS2(=O)=O
Show InChI InChI=1S/C16H20N2O9S/c1-8(19)27-6-9-7-28(24,25)15-12(26-2)14(21)18(15)11(9)13(20)17-5-3-4-10(17)16(22)23/h10,12,15H,3-7H2,1-2H3,(H,22,23)/t10-,12-,15+/m0/s1
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1.70E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity agaiinst HLE at 10 min (48 mM conc)


J Med Chem 35: 3731-44 (1992)


Article DOI: 10.1021/jm00099a002
BindingDB Entry DOI: 10.7270/Q2BP03D7
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50406689
PNG
(CHEMBL2114137)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)N1CCC[C@@H]1C(O)=O)=C(COC(C)=O)CS2(=O)=O
Show InChI InChI=1S/C16H20N2O9S/c1-8(19)27-6-9-7-28(24,25)15-12(26-2)14(21)18(15)11(9)13(20)17-5-3-4-10(17)16(22)23/h10,12,15H,3-7H2,1-2H3,(H,22,23)/t10-,12+,15-/m1/s1
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3.40E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase


J Med Chem 35: 3731-44 (1992)


Article DOI: 10.1021/jm00099a002
BindingDB Entry DOI: 10.7270/Q2BP03D7
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50281012
PNG
((R)-7-Oxo-3-phenyl-4-thia-1-aza-bicyclo[3.2.0]hept...)
Show SMILES O=C(OCc1ccccc1)C1=C(S[C@@H]2CC(=O)N12)c1ccccc1
Show InChI InChI=1S/C19H15NO3S/c21-15-11-16-20(15)17(18(24-16)14-9-5-2-6-10-14)19(22)23-12-13-7-3-1-4-8-13/h1-10,16H,11-12H2/t16-/m1/s1
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4.80E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory effect against Human leukocyte elastase (HLE)


Bioorg Med Chem Lett 3: 2277-2282 (1993)


Article DOI: 10.1016/S0960-894X(01)80939-2
BindingDB Entry DOI: 10.7270/Q2WW7HMK
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50003160
PNG
(CHEMBL435611 | [(3-Acetoxymethyl-7-methoxy-5,5,8-t...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)N(CC(O)=O)Cc1ccccc1)=C(COC(C)=O)CS2(=O)=O
Show InChI InChI=1S/C20H22N2O9S/c1-12(23)31-10-14-11-32(28,29)20-17(30-2)19(27)22(20)16(14)18(26)21(9-15(24)25)8-13-6-4-3-5-7-13/h3-7,17,20H,8-11H2,1-2H3,(H,24,25)/t17-,20+/m0/s1
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6.10E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase


J Med Chem 35: 3731-44 (1992)


Article DOI: 10.1021/jm00099a002
BindingDB Entry DOI: 10.7270/Q2BP03D7
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50281011
PNG
((R)-3-Benzyl-7-oxo-4-thia-1-aza-bicyclo[3.2.0]hept...)
Show SMILES O=C(OCc1ccccc1)C1=C(Cc2ccccc2)S[C@@H]2CC(=O)N12
Show InChI InChI=1S/C20H17NO3S/c22-17-12-18-21(17)19(16(25-18)11-14-7-3-1-4-8-14)20(23)24-13-15-9-5-2-6-10-15/h1-10,18H,11-13H2/t18-/m1/s1
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1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Human leukocyte elastase


Bioorg Med Chem Lett 3: 2277-2282 (1993)


Article DOI: 10.1016/S0960-894X(01)80939-2
BindingDB Entry DOI: 10.7270/Q2WW7HMK
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50281055
PNG
(CHEMBL73926 | {[(2S,5R,6S)-3,3-Dimethyl-4,4,7-trio...)
Show SMILES CN(CC(O)=O)C(=O)[C@@H]1N2[C@@H]([C@@H](NC(=O)C(F)(F)F)C2=O)S(=O)(=O)C1(C)C
Show InChI InChI=1S/C13H16F3N3O7S/c1-12(2)7(9(23)18(3)4-5(20)21)19-8(22)6(10(19)27(12,25)26)17-11(24)13(14,15)16/h6-7,10H,4H2,1-3H3,(H,17,24)(H,20,21)/t6-,7-,10+/m0/s1
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1.40E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro for its inhibitory effect against Elastase using Suc-Ala--Ala-Pro-Ala-pNA as substrate


Bioorg Med Chem Lett 3: 2289-2294 (1993)


Article DOI: 10.1016/S0960-894X(01)80941-0
BindingDB Entry DOI: 10.7270/Q2NC614S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50280495
PNG
(4-((2S,3S)-3-Ethyl-1-methylcarbamoyl-4-oxo-azetidi...)
Show SMILES CC[C@H]1[C@H](Oc2ccc(cc2)C(O)=O)N(C(=O)NC)C1=O
Show InChI InChI=1S/C14H16N2O5/c1-3-10-11(17)16(14(20)15-2)12(10)21-9-6-4-8(5-7-9)13(18)19/h4-7,10,12H,3H2,1-2H3,(H,15,20)(H,18,19)/t10-,12+/m1/s1
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1.65E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required for inhibition of human leukocyte elastase (HLE)


Bioorg Med Chem Lett 2: 681-684 (1992)


Article DOI: 10.1016/S0960-894X(00)80390-X
BindingDB Entry DOI: 10.7270/Q2FX79C8
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50281054
PNG
((R)-1-[(2S,5R,6R)-3,3-Dimethyl-4,4,7-trioxo-6-(2,2...)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@H](NC(=O)C(F)(F)F)C2=O)S1(=O)=O)C(=O)N1CCC[C@@H]1C(O)=O
Show InChI InChI=1S/C15H18F3N3O7S/c1-14(2)8(10(23)20-5-3-4-6(20)12(24)25)21-9(22)7(11(21)29(14,27)28)19-13(26)15(16,17)18/h6-8,11H,3-5H2,1-2H3,(H,19,26)(H,24,25)/t6-,7-,8+,11-/m1/s1
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2.20E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro for its inhibitory effect against Elastase using Suc-Ala--Ala-Pro-Ala-pNA as substrate


Bioorg Med Chem Lett 3: 2289-2294 (1993)


Article DOI: 10.1016/S0960-894X(01)80941-0
BindingDB Entry DOI: 10.7270/Q2NC614S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50403117
PNG
(CHEMBL2115522)
Show SMILES CC1=C(N2C(CC2=O)S1=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C14H13NO4S/c1-9-13(15-11(16)7-12(15)20(9)18)14(17)19-8-10-5-3-2-4-6-10/h2-6,12H,7-8H2,1H3
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4.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory effect against Human leukocyte elastase (HLE)


Bioorg Med Chem Lett 3: 2277-2282 (1993)


Article DOI: 10.1016/S0960-894X(01)80939-2
BindingDB Entry DOI: 10.7270/Q2WW7HMK
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50003162
PNG
(CHEMBL123475 | {[7-Methoxy-5,5,8-trioxo-3-(pyridin...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)N(C)CC(O)=O)=C(CSc1ccccn1)CS2(=O)=O
Show InChI InChI=1S/C17H19N3O7S2/c1-19(7-12(21)22)15(23)13-10(8-28-11-5-3-4-6-18-11)9-29(25,26)17-14(27-2)16(24)20(13)17/h3-6,14,17H,7-9H2,1-2H3,(H,21,22)/t14-,17+/m0/s1
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4.30E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase


J Med Chem 35: 3731-44 (1992)


Article DOI: 10.1021/jm00099a002
BindingDB Entry DOI: 10.7270/Q2BP03D7
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50281056
PNG
(CHEMBL307622 | {[(2S,5R,6R)-3,3-Dimethyl-4,4,7-tri...)
Show SMILES CN(CC(O)=O)C(=O)[C@@H]1N2[C@@H]([C@H](NC(=O)C(F)(F)F)C2=O)S(=O)(=O)C1(C)C
Show InChI InChI=1S/C13H16F3N3O7S/c1-12(2)7(9(23)18(3)4-5(20)21)19-8(22)6(10(19)27(12,25)26)17-11(24)13(14,15)16/h6-7,10H,4H2,1-3H3,(H,17,24)(H,20,21)/t6-,7+,10-/m1/s1
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5.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro for its inhibitory effect against Elastase using Suc-Ala--Ala-Pro-Ala-pNA as substrate


Bioorg Med Chem Lett 3: 2289-2294 (1993)


Article DOI: 10.1016/S0960-894X(01)80941-0
BindingDB Entry DOI: 10.7270/Q2NC614S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50031664
PNG
(4-((2R,3R)-1-Benzylcarbamoyl-3-methyl-4-oxo-3-prop...)
Show SMILES CCC[C@]1(C)[C@@H](Oc2ccc(cc2)C(O)=O)N(C(=O)NCc2ccccc2)C1=O
Show InChI InChI=1S/C22H24N2O5/c1-3-13-22(2)19(27)24(21(28)23-14-15-7-5-4-6-8-15)20(22)29-17-11-9-16(10-12-17)18(25)26/h4-12,20H,3,13-14H2,1-2H3,(H,23,28)(H,25,26)/t20-,22+/m1/s1
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5.10E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the human leukocyte elastase (HLE) inhibition, and the Kobs[I] is the second-order rate constant for the time dep...


J Med Chem 38: 2449-62 (1995)


Article DOI: 10.1021/jm00013a021
BindingDB Entry DOI: 10.7270/Q24B30BX
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50281053
PNG
(CHEMBL430991 | [((2S,5R,6S)-6-Methoxy-3,3-dimethyl...)
Show SMILES CO[C@@H]1[C@@H]2N([C@@H](C(=O)N(C)CC(O)=O)C(C)(C)S2(=O)=O)C1=O
Show InChI InChI=1S/C12H18N2O7S/c1-12(2)8(10(18)13(3)5-6(15)16)14-9(17)7(21-4)11(14)22(12,19)20/h7-8,11H,5H2,1-4H3,(H,15,16)/t7-,8-,11+/m0/s1
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5.30E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro for its inhibitory effect against Elastase using Suc-Ala--Ala-Pro-Ala-pNA as substrate


Bioorg Med Chem Lett 3: 2289-2294 (1993)


Article DOI: 10.1016/S0960-894X(01)80941-0
BindingDB Entry DOI: 10.7270/Q2NC614S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50280496
PNG
(4-((2S,3S)-3-Ethyl-4-oxo-azetidin-2-yloxy)-benzoic...)
Show SMILES CC[C@H]1[C@@H](NC1=O)Oc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C12H13NO4/c1-2-9-10(14)13-11(9)17-8-5-3-7(4-6-8)12(15)16/h3-6,9,11H,2H2,1H3,(H,13,14)(H,15,16)/t9-,11+/m1/s1
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2.90E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required for inhibition of human leukocyte elastase (HLE)


Bioorg Med Chem Lett 2: 681-684 (1992)


Article DOI: 10.1016/S0960-894X(00)80390-X
BindingDB Entry DOI: 10.7270/Q2FX79C8
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50281010
PNG
((R)-3-Methyl-7-oxo-4-thia-1-aza-bicyclo[3.2.0]hept...)
Show SMILES CC1=C(N2[C@@H](CC2=O)S1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C14H13NO3S/c1-9-13(15-11(16)7-12(15)19-9)14(17)18-8-10-5-3-2-4-6-10/h2-6,12H,7-8H2,1H3/t12-/m1/s1
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3.10E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory effect against Human leukocyte elastase (HLE)


Bioorg Med Chem Lett 3: 2277-2282 (1993)


Article DOI: 10.1016/S0960-894X(01)80939-2
BindingDB Entry DOI: 10.7270/Q2WW7HMK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50067933
PNG
(5-(((2S,3S)-2-(3,5-bis(trifluoromethyl)benzyloxy)-...)
Show SMILES Fc1ccc(cc1)[C@H]1[C@@H](OCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)OCCN1Cc1n[nH]c(=O)[nH]1
Show InChI InChI=1S/C22H19F7N4O3/c23-16-3-1-13(2-4-16)18-19(35-6-5-33(18)10-17-30-20(34)32-31-17)36-11-12-7-14(21(24,25)26)9-15(8-12)22(27,28)29/h1-4,7-9,18-19H,5-6,10-11H2,(H2,30,31,32,34)/t18-,19+/m0/s1
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n/an/a 0.0700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed in CHO cells


J Med Chem 41: 4607-14 (1998)


Article DOI: 10.1021/jm980299k
BindingDB Entry DOI: 10.7270/Q2XW4HZ7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50408664
PNG
(GR-205171 | VOFOPITANT)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)-n1nnnc1C(F)(F)F
Show InChI InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1
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n/an/a 0.0800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed in CHO cells


J Med Chem 41: 4607-14 (1998)


Article DOI: 10.1021/jm980299k
BindingDB Entry DOI: 10.7270/Q2XW4HZ7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50220136
PNG
(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)
Show SMILES C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1
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n/an/a 0.0900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
compounds were evaluated for inhibitory activity against human Tachykinin receptor 1


J Med Chem 43: 1234-41 (2000)


Article DOI: 10.1021/jm990617v
BindingDB Entry DOI: 10.7270/Q2G73CZM
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049469
PNG
(5-(((2S,3S)-2-(3,5-bis(trifluoromethyl)benzyloxy)-...)
Show SMILES FC(F)(F)c1cc(CO[C@H]2OCCN(Cc3n[nH]c(=O)[nH]3)[C@H]2c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C22H20F6N4O3/c23-21(24,25)15-8-13(9-16(10-15)22(26,27)28)12-35-19-18(14-4-2-1-3-5-14)32(6-7-34-19)11-17-29-20(33)31-30-17/h1-5,8-10,18-19H,6-7,11-12H2,(H2,29,30,31,33)/t18-,19+/m0/s1
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n/an/a 0.0900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 4497-503 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.035
BindingDB Entry DOI: 10.7270/Q21J99DZ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50220136
PNG
(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)
Show SMILES C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1
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n/an/a 0.0900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 4504-11 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50220136
PNG
(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)
Show SMILES C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1
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n/an/a 0.0900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 4497-503 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.035
BindingDB Entry DOI: 10.7270/Q21J99DZ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049469
PNG
(5-(((2S,3S)-2-(3,5-bis(trifluoromethyl)benzyloxy)-...)
Show SMILES FC(F)(F)c1cc(CO[C@H]2OCCN(Cc3n[nH]c(=O)[nH]3)[C@H]2c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C22H20F6N4O3/c23-21(24,25)15-8-13(9-16(10-15)22(26,27)28)12-35-19-18(14-4-2-1-3-5-14)32(6-7-34-19)11-17-29-20(33)31-30-17/h1-5,8-10,18-19H,6-7,11-12H2,(H2,29,30,31,33)/t18-,19+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed in CHO cells


J Med Chem 41: 4607-14 (1998)


Article DOI: 10.1021/jm980299k
BindingDB Entry DOI: 10.7270/Q2XW4HZ7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50067940
PNG
(5-{(2R,3S)-2-[(S)-1-(3,5-Bis-trifluoromethyl-pheny...)
Show SMILES C[C@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H22F6N4O3/c1-13(15-9-16(22(24,25)26)11-17(10-15)23(27,28)29)36-20-19(14-5-3-2-4-6-14)33(7-8-35-20)12-18-30-21(34)32-31-18/h2-6,9-11,13,19-20H,7-8,12H2,1H3,(H2,30,31,32,34)/t13-,19-,20+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed in CHO cells


J Med Chem 41: 4607-14 (1998)


Article DOI: 10.1021/jm980299k
BindingDB Entry DOI: 10.7270/Q2XW4HZ7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50220136
PNG
(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)
Show SMILES C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1
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n/an/a 0.0900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed in CHO cells


J Med Chem 41: 4607-14 (1998)


Article DOI: 10.1021/jm980299k
BindingDB Entry DOI: 10.7270/Q2XW4HZ7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50105517
PNG
(Allyl-[1-((3S,4S)-1-benzyl-4-phenyl-pyrrolidin-3-y...)
Show SMILES [O-][N+](=O)c1ccc(COC(=O)N(CC=C)C2CCN(C[C@H]3CN(Cc4ccccc4)C[C@@H]3c3ccccc3)CC2)cc1
Show InChI InChI=1S/C34H40N4O4/c1-2-19-37(34(39)42-26-28-13-15-32(16-14-28)38(40)41)31-17-20-35(21-18-31)23-30-24-36(22-27-9-5-3-6-10-27)25-33(30)29-11-7-4-8-12-29/h2-16,30-31,33H,1,17-26H2/t30-,33+/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells


Bioorg Med Chem Lett 11: 2741-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00545-5
BindingDB Entry DOI: 10.7270/Q2F47NFC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50105510
PNG
(Allyl-{1-[(S)-4-(benzenesulfonyl-methyl-amino)-3-m...)
Show SMILES CN(C[C@@](C)(CCN1CCC(CC1)N(CC=C)C(=O)OCc1ccc(cc1)[N+]([O-])=O)c1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C34H42N4O6S/c1-4-22-37(33(39)44-26-28-15-17-31(18-16-28)38(40)41)30-19-23-36(24-20-30)25-21-34(2,29-11-7-5-8-12-29)27-35(3)45(42,43)32-13-9-6-10-14-32/h4-18,30H,1,19-27H2,2-3H3/t34-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells


Bioorg Med Chem Lett 11: 2741-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00545-5
BindingDB Entry DOI: 10.7270/Q2F47NFC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50067939
PNG
(5-{(2R,3S)-2-[(R)-1-(3-Fluoro-5-trifluoromethyl-ph...)
Show SMILES C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccccc1)c1cc(F)cc(c1)C(F)(F)F
Show InChI InChI=1S/C22H22F4N4O3/c1-13(15-9-16(22(24,25)26)11-17(23)10-15)33-20-19(14-5-3-2-4-6-14)30(7-8-32-20)12-18-27-21(31)29-28-18/h2-6,9-11,13,19-20H,7-8,12H2,1H3,(H2,27,28,29,31)/t13-,19+,20-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed in CHO cells


J Med Chem 41: 4607-14 (1998)


Article DOI: 10.1021/jm980299k
BindingDB Entry DOI: 10.7270/Q2XW4HZ7
More data for this
Ligand-Target Pair
Somatostatin receptor type 5


(Homo sapiens (Human))
BDBM50468144
PNG
(CHEMBL4286244)
Show SMILES CC(C)n1cc(CN2CCC3(CN(C(=O)O3)c3ccc(cc3)C(O)=O)CC2)c2c(cccc12)C1CC1
Show InChI InChI=1S/C29H33N3O4/c1-19(2)31-17-22(26-24(20-6-7-20)4-3-5-25(26)31)16-30-14-12-29(13-15-30)18-32(28(35)36-29)23-10-8-21(9-11-23)27(33)34/h3-5,8-11,17,19-20H,6-7,12-16,18H2,1-2H3,(H,33,34)
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n/an/a 0.100n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Antagonist activity at human SSR5 expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins fol...


ACS Med Chem Lett 9: 1088-1093 (2018)


BindingDB Entry DOI: 10.7270/Q2V127H3
More data for this
Ligand-Target Pair
Somatostatin receptor type 5


(Homo sapiens (Human))
BDBM123235
PNG
(US8742110, 3-20)
Show SMILES CCOc1cc(CN2CCC3(CN(C(=O)O3)c3ccc(C(O)=O)c(OC)c3)CC2)cc(OCC)c1-c1ccc(F)cc1
Show InChI InChI=1S/C32H35FN2O7/c1-4-40-27-16-21(17-28(41-5-2)29(27)22-6-8-23(33)9-7-22)19-34-14-12-32(13-15-34)20-35(31(38)42-32)24-10-11-25(30(36)37)26(18-24)39-3/h6-11,16-18H,4-5,12-15,19-20H2,1-3H3,(H,36,37)
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n/an/a 0.129n/an/an/an/a7.8n/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
SSTR5 binding assays can be performed by labeling somatostatin and determining the ability of a compound to inhibit somatostatin binding. (Poitout et...


US Patent US8742110 (2014)


BindingDB Entry DOI: 10.7270/Q26H4G39
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50067935
PNG
((2-Methoxy-5-trifluoromethoxy-benzyl)-((2S,3S)-2-p...)
Show SMILES COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1S/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3/t17-,19-/m0/s1
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n/an/a 0.140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed in CHO cells


J Med Chem 41: 4607-14 (1998)


Article DOI: 10.1021/jm980299k
BindingDB Entry DOI: 10.7270/Q2XW4HZ7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50191091
PNG
((S)-5-((((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromet...)
Show SMILES C[C@@H](O[C@H]1CC[C@H]([C@@H]1c1ccc(F)cc1)N(C)C[C@@H]1CCC(=O)N1C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C28H31F7N2O2/c1-16(18-12-19(27(30,31)32)14-20(13-18)28(33,34)35)39-24-10-9-23(26(24)17-4-6-21(29)7-5-17)36(2)15-22-8-11-25(38)37(22)3/h4-7,12-14,16,22-24,26H,8-11,15H2,1-3H3/t16-,22+,23-,24+,26+/m1/s1
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n/an/a 0.140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 4504-11 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5
More data for this
Ligand-Target Pair
Somatostatin receptor type 5


(Homo sapiens (Human))
BDBM123247
PNG
(US8742110, 4-11)
Show SMILES CCOc1cc(CN2CCC3(CN(C(=O)O3)c3ccc(cc3)C(O)=O)CC2)c(cc1C)-c1cc(F)c(F)cc1F
Show InChI InChI=1S/C30H29F3N2O5/c1-3-39-27-13-20(22(12-18(27)2)23-14-25(32)26(33)15-24(23)31)16-34-10-8-30(9-11-34)17-35(29(38)40-30)21-6-4-19(5-7-21)28(36)37/h4-7,12-15H,3,8-11,16-17H2,1-2H3,(H,36,37)
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n/an/a 0.152n/an/an/an/a7.8n/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
SSTR5 binding assays can be performed by labeling somatostatin and determining the ability of a compound to inhibit somatostatin binding. (Poitout et...


US Patent US8742110 (2014)


BindingDB Entry DOI: 10.7270/Q26H4G39
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50191087
PNG
((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)pheny...)
Show SMILES CCN(Cc1nnc[nH]1)[C@@H]1CC[C@H](O[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@H]1c1ccc(F)cc1
Show InChI InChI=1S/C26H27F7N4O/c1-3-37(13-23-34-14-35-36-23)21-8-9-22(24(21)16-4-6-20(27)7-5-16)38-15(2)17-10-18(25(28,29)30)12-19(11-17)26(31,32)33/h4-7,10-12,14-15,21-22,24H,3,8-9,13H2,1-2H3,(H,34,35,36)/t15-,21-,22+,24+/m1/s1
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n/an/a 0.160n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 4504-11 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50191092
PNG
((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)pheny...)
Show SMILES C[C@@H](O[C@H]1CC[C@H]([C@@H]1c1ccc(F)cc1)N(C)Cc1nnc[nH]1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C25H25F7N4O/c1-14(16-9-17(24(27,28)29)11-18(10-16)25(30,31)32)37-21-8-7-20(36(2)12-22-33-13-34-35-22)23(21)15-3-5-19(26)6-4-15/h3-6,9-11,13-14,20-21,23H,7-8,12H2,1-2H3,(H,33,34,35)/t14-,20-,21+,23+/m1/s1
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n/an/a 0.160n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 4504-11 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5
More data for this
Ligand-Target Pair
Somatostatin receptor type 5


(Homo sapiens (Human))
BDBM123253
PNG
(US8742110, 4-17)
Show SMILES OC(=O)c1ccc(cc1)N1CC2(CCN(Cc3cc(OC(F)(F)F)ccc3-c3ccc(F)c(F)c3F)CC2)OC1=O
Show InChI InChI=1S/C28H22F6N2O5/c29-22-8-7-21(23(30)24(22)31)20-6-5-19(40-28(32,33)34)13-17(20)14-35-11-9-27(10-12-35)15-36(26(39)41-27)18-3-1-16(2-4-18)25(37)38/h1-8,13H,9-12,14-15H2,(H,37,38)
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n/an/a 0.165n/an/an/an/a7.8n/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
SSTR5 binding assays can be performed by labeling somatostatin and determining the ability of a compound to inhibit somatostatin binding. (Poitout et...


US Patent US8742110 (2014)


BindingDB Entry DOI: 10.7270/Q26H4G39
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50191079
PNG
(2-(((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)p...)
Show SMILES COCCN(CC(N)=O)[C@@H]1CC[C@H](O[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@H]1c1ccc(F)cc1
Show InChI InChI=1S/C26H29F7N2O3/c1-15(17-11-18(25(28,29)30)13-19(12-17)26(31,32)33)38-22-8-7-21(35(9-10-37-2)14-23(34)36)24(22)16-3-5-20(27)6-4-16/h3-6,11-13,15,21-22,24H,7-10,14H2,1-2H3,(H2,34,36)/t15-,21-,22+,24+/m1/s1
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n/an/a 0.170n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 4504-11 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5
More data for this
Ligand-Target Pair
Somatostatin receptor type 5


(Homo sapiens (Human))
BDBM123270
PNG
(US8742110, 5-6)
Show SMILES COc1cccc2c(OC)cc(CN3CCC4(CN(C(=O)O4)c4ccc(cc4)C(O)=O)CC3)cc12
Show InChI InChI=1S/C27H28N2O6/c1-33-23-5-3-4-21-22(23)14-18(15-24(21)34-2)16-28-12-10-27(11-13-28)17-29(26(32)35-27)20-8-6-19(7-9-20)25(30)31/h3-9,14-15H,10-13,16-17H2,1-2H3,(H,30,31)
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n/an/a 0.172n/an/an/an/a7.8n/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
SSTR5 binding assays can be performed by labeling somatostatin and determining the ability of a compound to inhibit somatostatin binding. (Poitout et...


US Patent US8742110 (2014)


BindingDB Entry DOI: 10.7270/Q26H4G39
More data for this
Ligand-Target Pair
Somatostatin receptor type 5


(Homo sapiens (Human))
BDBM123248
PNG
(US8742110, 4-12)
Show SMILES CCOc1cc(CN2CCC3(CN(C(=O)O3)c3ccc(C(O)=O)c(C)c3)CC2)c(cc1C)-c1ccc(F)c(F)c1F
Show InChI InChI=1S/C31H31F3N2O5/c1-4-40-26-15-20(24(14-19(26)3)23-7-8-25(32)28(34)27(23)33)16-35-11-9-31(10-12-35)17-36(30(39)41-31)21-5-6-22(29(37)38)18(2)13-21/h5-8,13-15H,4,9-12,16-17H2,1-3H3,(H,37,38)
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n/an/a 0.188n/an/an/an/a7.8n/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
SSTR5 binding assays can be performed by labeling somatostatin and determining the ability of a compound to inhibit somatostatin binding. (Poitout et...


US Patent US8742110 (2014)


BindingDB Entry DOI: 10.7270/Q26H4G39
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50191107
PNG
(2-(((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)p...)
Show SMILES CNC(=O)CN(C)[C@@H]1CC[C@H](O[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@H]1c1ccc(F)cc1
Show InChI InChI=1S/C25H27F7N2O2/c1-14(16-10-17(24(27,28)29)12-18(11-16)25(30,31)32)36-21-9-8-20(34(3)13-22(35)33-2)23(21)15-4-6-19(26)7-5-15/h4-7,10-12,14,20-21,23H,8-9,13H2,1-3H3,(H,33,35)/t14-,20-,21+,23+/m1/s1
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n/an/a 0.190n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 4504-11 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50191095
PNG
(2-(((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)p...)
Show SMILES C[C@@H](O[C@H]1CC[C@H]([C@@H]1c1ccc(F)cc1)N(C)CC(N)=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C24H25F7N2O2/c1-13(15-9-16(23(26,27)28)11-17(10-15)24(29,30)31)35-20-8-7-19(33(2)12-21(32)34)22(20)14-3-5-18(25)6-4-14/h3-6,9-11,13,19-20,22H,7-8,12H2,1-2H3,(H2,32,34)/t13-,19-,20+,22+/m1/s1
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n/an/a 0.190n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 4504-11 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50105503
PNG
(Allyl-[1-((3S,4S)-1-benzoyl-4-phenyl-pyrrolidin-3-...)
Show SMILES [O-][N+](=O)c1ccc(COC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@@H]3c3ccccc3)C(=O)c3ccccc3)CC2)cc1
Show InChI InChI=1S/C34H38N4O5/c1-2-19-37(34(40)43-25-26-13-15-31(16-14-26)38(41)42)30-17-20-35(21-18-30)22-29-23-36(33(39)28-11-7-4-8-12-28)24-32(29)27-9-5-3-6-10-27/h2-16,29-30,32H,1,17-25H2/t29-,32+/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells


Bioorg Med Chem Lett 11: 2741-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00545-5
BindingDB Entry DOI: 10.7270/Q2F47NFC
More data for this
Ligand-Target Pair
Somatostatin receptor type 5


(Homo sapiens (Human))
BDBM50468160
PNG
(CHEMBL4293458)
Show SMILES CC(C)n1cc(CN2CCC3(CN(C(=O)O3)c3ccc(cc3)C(O)=O)CC2)c2c(cccc12)-c1ccc(F)c(F)c1F
Show InChI InChI=1S/C32H30F3N3O4/c1-19(2)37-17-21(27-23(4-3-5-26(27)37)24-10-11-25(33)29(35)28(24)34)16-36-14-12-32(13-15-36)18-38(31(41)42-32)22-8-6-20(7-9-22)30(39)40/h3-11,17,19H,12-16,18H2,1-2H3,(H,39,40)
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n/an/a 0.200n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Displacement of [3-125I-Tyr11]-SRIF-14 or [3-125I-Tyr11]-SRIF-28 from human SSR5 expressed in CHOK1 cell membranes


ACS Med Chem Lett 9: 1088-1093 (2018)


BindingDB Entry DOI: 10.7270/Q2V127H3
More data for this
Ligand-Target Pair
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