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Compile Data Set for Download or QSAR

Found 2827 hits with Last Name = 'hale' and Initial = 'jj'   
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
Prolylcarboxypeptidase (PRCP)


(Homo sapiens (Human))
BDBM235953
PNG
(US9365539, 33)
Show SMILES COC(=O)C(CN1CCC(CC1)c1cc(nn1-c1ncccn1)-c1ccc(F)cc1)c1ccccc1
Show InChI InChI=1/C28H28FN5O2/c1-36-27(35)24(20-6-3-2-4-7-20)19-33-16-12-22(13-17-33)26-18-25(21-8-10-23(29)11-9-21)32-34(26)28-30-14-5-15-31-28/h2-11,14-15,18,22,24H,12-13,16-17,19H2,1H3
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US Patent
n/an/a 0.0350n/an/an/an/a5.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The assay was run in a 384-well microliter plate at 37 C. with a total volume of 50 uL. Final assay concentrations were 0.13 nM human PrCP (CHO) or ...


US Patent US9365539 (2016)


BindingDB Entry DOI: 10.7270/Q22B8WXK
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50364407
PNG
(CHEMBL1950444)
Show SMILES C[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)N)[C@@H](C)c1ccc(cc1)-c1ccccc1)c1nc2cc(Cl)c(Cl)cc2[nH]1 |r|
Show InChI InChI=1S/C29H31Cl2N5O2/c1-16(18-10-12-20(13-11-18)19-8-6-5-7-9-19)25(36-28(38)29(3,4)32)27(37)33-17(2)26-34-23-14-21(30)22(31)15-24(23)35-26/h5-17,25H,32H2,1-4H3,(H,33,37)(H,34,35)(H,36,38)/t16-,17-,25-/m0/s1
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n/an/a 0.0390n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate for 30 mins by continuous fluorimetric assay


Bioorg Med Chem Lett 22: 1774-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.064
BindingDB Entry DOI: 10.7270/Q27H1K28
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50158348
PNG
((2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihy...)
Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP(O)(O)=O |r|
Show InChI InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1
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n/an/a 0.0400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 3351-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.106
BindingDB Entry DOI: 10.7270/Q2QN667K
More data for this
Ligand-Target Pair
Prolylcarboxypeptidase (PRCP)


(Homo sapiens (Human))
BDBM235950
PNG
(US9365539, 1)
Show SMILES Clc1ccc(cc1)-c1cc(C2CCN(CCc3ccccc3)CC2)n(n1)-c1ncccn1
Show InChI InChI=1S/C26H26ClN5/c27-23-9-7-21(8-10-23)24-19-25(32(30-24)26-28-14-4-15-29-26)22-12-17-31(18-13-22)16-11-20-5-2-1-3-6-20/h1-10,14-15,19,22H,11-13,16-18H2
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n/an/a 0.0510n/an/an/an/a5.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The assay was run in a 384-well microliter plate at 37 C. with a total volume of 50 uL. Final assay concentrations were 0.13 nM human PrCP (CHO) or ...


US Patent US9365539 (2016)


BindingDB Entry DOI: 10.7270/Q22B8WXK
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50121838
PNG
((R)-3-cyclopropyl-2-((3S,4S)-3-((4-(3,3-difluoro-3...)
Show SMILES OC(=O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)[C@H](C1)c1cccc(F)c1 |r|
Show InChI InChI=1S/C31H38F4N2O2/c32-26-8-6-25(7-9-26)31(34,35)13-10-21-11-14-36(15-12-21)18-24-19-37(29(30(38)39)16-22-4-5-22)20-28(24)23-2-1-3-27(33)17-23/h1-3,6-9,17,21-22,24,28-29H,4-5,10-16,18-20H2,(H,38,39)/t24-,28+,29+/m0/s1
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n/an/a 0.0600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 13: 119-23 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7382
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 |r|
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
Prolylcarboxypeptidase (PRCP)


(Homo sapiens (Human))
BDBM50443348
PNG
(CHEMBL3086040 | US8669252, 12)
Show SMILES Fc1cc(ccn1)C(NC(=O)[C@@H]1CC[C@H](C[C@H]1c1ccc(Br)cc1)N1CCOCC1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C29H30BrClFN3O2/c30-22-5-1-19(2-6-22)26-18-24(35-13-15-37-16-14-35)9-10-25(26)29(36)34-28(20-3-7-23(31)8-4-20)21-11-12-33-27(32)17-21/h1-8,11-12,17,24-26,28H,9-10,13-16,18H2,(H,34,36)/t24-,25-,26+,28?/m1/s1
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n/an/a 0.0790n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay


Bioorg Med Chem Lett 23: 6228-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.094
BindingDB Entry DOI: 10.7270/Q2DZ09Q4
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))
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 |r|
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]-labeled SP from human Tachykinin receptor 1 expressed in CHO cells


J Med Chem 39: 1760-2 (1996)


Article DOI: 10.1021/jm950654w
BindingDB Entry DOI: 10.7270/Q2GB2346
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 |r|
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
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 |r|
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)


BindingDB Entry DOI: 10.7270/Q2G73CZM
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))
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 |r|
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]-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
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50147703
PNG
(CHEMBL115554 | CHEMBL115713 | [(1S,3R)-3-Amino-1-h...)
Show SMILES CCCCCCCCc1ccc(CC[C@@H](N)CC(=O)P(O)(O)O)cc1
Show InChI InChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(20)15-19(21)25(22,23)24/h9-12,18,22-25H,2-8,13-15,20H2,1H3/t18-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 3351-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.106
BindingDB Entry DOI: 10.7270/Q2QN667K
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50119338
PNG
((R)-3-Cyclobutyl-2-{(3S,4S)-3-phenyl-4-[4-(3-pheny...)
Show SMILES OC(=O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@H](C1)c1ccccc1
Show InChI InChI=1S/C32H44N2O2/c35-32(36)31(21-27-13-8-14-27)34-23-29(30(24-34)28-15-5-2-6-16-28)22-33-19-17-26(18-20-33)12-7-11-25-9-3-1-4-10-25/h1-6,9-10,15-16,26-27,29-31H,7-8,11-14,17-24H2,(H,35,36)/t29-,30+,31+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 13: 119-23 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7382
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50121836
PNG
((R)-3-Cyclobutyl-2-((S)-3-(3-fluoro-phenyl)-4-{4-[...)
Show SMILES OC(=O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCSc3ccc(F)cc3)CC2)[C@H](C1)c1cccc(F)c1 |r|
Show InChI InChI=1S/C31H40F2N2O2S/c32-26-7-9-28(10-8-26)38-16-13-22-11-14-34(15-12-22)19-25-20-35(30(31(36)37)17-23-3-1-4-23)21-29(25)24-5-2-6-27(33)18-24/h2,5-10,18,22-23,25,29-30H,1,3-4,11-17,19-21H2,(H,36,37)/t25-,29+,30+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 13: 119-23 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7382
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50119336
PNG
(2-cyclohexyl-2-{3-phenyl-4-[4-(3-phenylpropyl)hexa...)
Show SMILES OC(=O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@H](C1)c1ccccc1
Show InChI InChI=1S/C33H46N2O2/c36-33(37)32(29-17-8-3-9-18-29)35-24-30(31(25-35)28-15-6-2-7-16-28)23-34-21-19-27(20-22-34)14-10-13-26-11-4-1-5-12-26/h1-2,4-7,11-12,15-16,27,29-32H,3,8-10,13-14,17-25H2,(H,36,37)/t30-,31+,32+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha.


Bioorg Med Chem Lett 12: 3001-4 (2002)


BindingDB Entry DOI: 10.7270/Q2MK6C71
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50119341
PNG
((R)-3-cyclopropyl-2-((3S,4S)-3-phenyl-4-((4-(3-phe...)
Show SMILES OC(=O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C31H42N2O2/c34-31(35)30(20-26-14-15-26)33-22-28(29(23-33)27-12-5-2-6-13-27)21-32-18-16-25(17-19-32)11-7-10-24-8-3-1-4-9-24/h1-6,8-9,12-13,25-26,28-30H,7,10-11,14-23H2,(H,34,35)/t28-,29+,30+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha.


Bioorg Med Chem Lett 12: 3001-4 (2002)


BindingDB Entry DOI: 10.7270/Q2MK6C71
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)


BindingDB Entry DOI: 10.7270/Q2F47NFC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50152322
PNG
(CHEMBL184879 | {2-[5-(4-Nonyl-phenyl)-pyrrolidin-2...)
Show SMILES CCCCCCCCCc1ccc(cc1)C1CCC(CCP(O)(O)=O)N1
Show InChI InChI=1S/C21H36NO3P/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)21-15-14-20(22-21)16-17-26(23,24)25/h10-13,20-22H,2-9,14-17H2,1H3,(H2,23,24,25)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 4861-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.049
BindingDB Entry DOI: 10.7270/Q2BK1D38
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
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50267545
PNG
((4-(3-cyclopropyl-5-(trifluoromethyl)phenylsulfony...)
Show SMILES FC(F)(F)c1ccc(cc1)[C@@H]1C[C@H]1C(=O)N1CCN(CC1)S(=O)(=O)c1cc(cc(c1)C(F)(F)F)C1CC1 |r|
Show InChI InChI=1S/C25H24F6N2O3S/c26-24(27,28)18-5-3-16(4-6-18)21-14-22(21)23(34)32-7-9-33(10-8-32)37(35,36)20-12-17(15-1-2-15)11-19(13-20)25(29,30)31/h3-6,11-13,15,21-22H,1-2,7-10,14H2/t21-,22+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SR141716 from human recombinant CB1R expressed in CHO cells


J Med Chem 52: 2550-8 (2009)


Article DOI: 10.1021/jm900063x
BindingDB Entry DOI: 10.7270/Q2028RF8
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50119338
PNG
((R)-3-Cyclobutyl-2-{(3S,4S)-3-phenyl-4-[4-(3-pheny...)
Show SMILES OC(=O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@H](C1)c1ccccc1
Show InChI InChI=1S/C32H44N2O2/c35-32(36)31(21-27-13-8-14-27)34-23-29(30(24-34)28-15-5-2-6-16-28)22-33-19-17-26(18-20-33)12-7-11-25-9-3-1-4-10-25/h1-6,9-10,15-16,26-27,29-31H,7-8,11-14,17-24H2,(H,35,36)/t29-,30+,31+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed on CHO cell membranes


Bioorg Med Chem Lett 15: 2129-34 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.030
BindingDB Entry DOI: 10.7270/Q21C1WD7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50119349
PNG
((R)-2-cyclobutyl-2-((3S,4S)-3-phenyl-4-((4-(3-phen...)
Show SMILES OC(=O)[C@@H](C1CCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C31H42N2O2/c34-31(35)30(27-15-8-16-27)33-22-28(29(23-33)26-13-5-2-6-14-26)21-32-19-17-25(18-20-32)12-7-11-24-9-3-1-4-10-24/h1-6,9-10,13-14,25,27-30H,7-8,11-12,15-23H2,(H,34,35)/t28-,29+,30+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha.


Bioorg Med Chem Lett 12: 3001-4 (2002)


BindingDB Entry DOI: 10.7270/Q2MK6C71
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50119338
PNG
((R)-3-Cyclobutyl-2-{(3S,4S)-3-phenyl-4-[4-(3-pheny...)
Show SMILES OC(=O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@H](C1)c1ccccc1
Show InChI InChI=1S/C32H44N2O2/c35-32(36)31(21-27-13-8-14-27)34-23-29(30(24-34)28-15-5-2-6-16-28)22-33-19-17-26(18-20-33)12-7-11-25-9-3-1-4-10-25/h1-6,9-10,15-16,26-27,29-31H,7-8,11-14,17-24H2,(H,35,36)/t29-,30+,31+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha.


Bioorg Med Chem Lett 12: 3001-4 (2002)


BindingDB Entry DOI: 10.7270/Q2MK6C71
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50147703
PNG
(CHEMBL115554 | CHEMBL115713 | [(1S,3R)-3-Amino-1-h...)
Show SMILES CCCCCCCCc1ccc(CC[C@@H](N)CC(=O)P(O)(O)O)cc1
Show InChI InChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(20)15-19(21)25(22,23)24/h9-12,18,22-25H,2-8,13-15,20H2,1H3/t18-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand


Bioorg Med Chem Lett 14: 3495-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.069
BindingDB Entry DOI: 10.7270/Q2SF2WRM
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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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)


BindingDB Entry DOI: 10.7270/Q2F47NFC
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50364689
PNG
(CHEMBL1951478)
Show SMILES [O-][n+]1ccc(Cl)cc1C1OC2(CCN(CC2)S(=O)(=O)c2ccc(cn2)C(F)(F)F)c2ccccc12
Show InChI InChI=1S/C23H19ClF3N3O4S/c24-16-7-10-30(31)19(13-16)21-17-3-1-2-4-18(17)22(34-21)8-11-29(12-9-22)35(32,33)20-6-5-15(14-28-20)23(25,26)27/h1-7,10,13-14,21H,8-9,11-12H2
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n/an/a 0.110n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049467
PNG
((2S,3S)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-3-ph...)
Show SMILES FC(F)(F)c1cc(CO[C@H]2OCCN(Cn3cncn3)[C@H]2c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C22H20F6N4O2/c23-21(24,25)17-8-15(9-18(10-17)22(26,27)28)11-34-20-19(16-4-2-1-3-5-16)31(6-7-33-20)14-32-13-29-12-30-32/h1-5,8-10,12-13,19-20H,6-7,11,14H2/t19-,20+/m0/s1
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n/an/a 0.130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


J Med Chem 39: 1760-2 (1996)


Article DOI: 10.1021/jm950654w
BindingDB Entry DOI: 10.7270/Q2GB2346
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50110088
PNG
(4N-allyl-4N-[4-nitrobenzyloxycarboyl]-1-[4'-phenyl...)
Show SMILES [O-][N+](=O)c1ccc(COC(=O)N(CC=C)C2CCN(C[C@H]3CN4OC5(C[C@H]4[C@@H]3c3ccccc3)CCCCC5)CC2)cc1
Show InChI InChI=1S/C34H44N4O5/c1-2-19-36(33(39)42-25-26-11-13-30(14-12-26)38(40)41)29-15-20-35(21-16-29)23-28-24-37-31(32(28)27-9-5-3-6-10-27)22-34(43-37)17-7-4-8-18-34/h2-3,5-6,9-14,28-29,31-32H,1,4,7-8,15-25H2/t28-,31-,32+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes


Bioorg Med Chem Lett 12: 677-9 (2002)


BindingDB Entry DOI: 10.7270/Q2DF6QHH
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 |r|
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
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50158348
PNG
((2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihy...)
Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP(O)(O)=O |r|
Show InChI InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1
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n/an/a 0.160n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 3351-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.106
BindingDB Entry DOI: 10.7270/Q2QN667K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50152328
PNG
(CHEMBL181597 | [(1S,3S)-3-(4-Nonyl-benzylamino)-cy...)
Show SMILES CCCCCCCCCc1ccc(CN[C@H]2CCC[C@@H](C2)P(O)(O)=O)cc1
Show InChI InChI=1S/C22H38NO3P/c1-2-3-4-5-6-7-8-10-19-13-15-20(16-14-19)18-23-21-11-9-12-22(17-21)27(24,25)26/h13-16,21-23H,2-12,17-18H2,1H3,(H2,24,25,26)/t21-,22-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 4861-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.049
BindingDB Entry DOI: 10.7270/Q2BK1D38
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50152322
PNG
(CHEMBL184879 | {2-[5-(4-Nonyl-phenyl)-pyrrolidin-2...)
Show SMILES CCCCCCCCCc1ccc(cc1)C1CCC(CCP(O)(O)=O)N1
Show InChI InChI=1S/C21H36NO3P/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)21-15-14-20(22-21)16-17-26(23,24)25/h10-13,20-22H,2-9,14-17H2,1H3,(H2,23,24,25)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 4861-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.049
BindingDB Entry DOI: 10.7270/Q2BK1D38
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50147713
PNG
(CHEMBL113344 | [3-Amino-1-hydroxy-5-(4-octyl-pheny...)
Show SMILES CCCCCCCCc1ccc(CCC(N)CC(=O)P(O)(O)O)cc1
Show InChI InChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(20)15-19(21)25(22,23)24/h9-12,18,22-25H,2-8,13-15,20H2,1H3
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n/an/a 0.160n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 3351-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.106
BindingDB Entry DOI: 10.7270/Q2QN667K
More data for this
Ligand-Target Pair
Prolylcarboxypeptidase (PRCP)


(Homo sapiens (Human))
BDBM50364386
PNG
(CHEMBL1950440)
Show SMILES C[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)N)[C@@H](C)c1ccc(OCC(F)(F)F)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1 |r|
Show InChI InChI=1S/C25H28Cl2F3N5O3/c1-12(14-5-7-15(8-6-14)38-11-25(28,29)30)20(35-23(37)24(3,4)31)22(36)32-13(2)21-33-18-9-16(26)17(27)10-19(18)34-21/h5-10,12-13,20H,11,31H2,1-4H3,(H,32,36)(H,33,34)(H,35,37)/t12-,13-,20-/m0/s1
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n/an/a 0.170n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate for 30 mins by continuous fluorimetric assay


Bioorg Med Chem Lett 22: 1774-8 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.064
BindingDB Entry DOI: 10.7270/Q27H1K28
More data for this
Ligand-Target Pair
Prolylcarboxypeptidase (PRCP)


(Homo sapiens (Human))
BDBM50443351
PNG
(CHEMBL3086037 | US8669252, 15)
Show SMILES Clc1ccc(cc1)C(NC(=O)[C@@H]1CC[C@H](C[C@H]1c1ccc(Br)cc1)N1CCOCC1)c1ccncc1 |r|
Show InChI InChI=1S/C29H31BrClN3O2/c30-23-5-1-20(2-6-23)27-19-25(34-15-17-36-18-16-34)9-10-26(27)29(35)33-28(22-11-13-32-14-12-22)21-3-7-24(31)8-4-21/h1-8,11-14,25-28H,9-10,15-19H2,(H,33,35)/t25-,26-,27+,28?/m1/s1
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n/an/a 0.180n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by fluorescence assay


Bioorg Med Chem Lett 23: 6228-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.094
BindingDB Entry DOI: 10.7270/Q2DZ09Q4
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50364676
PNG
(CHEMBL1951465 | US8785634, 1)
Show SMILES FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2ccccc32)c2cc(Cl)ccn2)cc1
Show InChI InChI=1S/C25H22ClF3N2O2/c26-18-9-12-30-22(15-18)23-20-3-1-2-4-21(20)24(33-23)10-13-31(14-11-24)16-17-5-7-19(8-6-17)32-25(27,28)29/h1-9,12,15,23H,10-11,13-14,16H2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50121828
PNG
((R)-3-Cyclobutyl-2-((S)-3-(3-fluoro-phenyl)-4-{4-[...)
Show SMILES OC(=O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCCc3ccc(cc3)C(F)(F)F)CC2)[C@H](C1)c1cccc(F)c1 |r|
Show InChI InChI=1S/C33H42F4N2O2/c34-29-9-3-8-26(19-29)30-22-39(31(32(40)41)18-25-6-2-7-25)21-27(30)20-38-16-14-24(15-17-38)5-1-4-23-10-12-28(13-11-23)33(35,36)37/h3,8-13,19,24-25,27,30-31H,1-2,4-7,14-18,20-22H2,(H,40,41)/t27-,30+,31+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 13: 119-23 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7382
More data for this
Ligand-Target Pair
Hypoxia-inducible factor prolyl hydroxylase 1


(Homo sapiens (Human))
BDBM50385806
PNG
(CHEMBL2041193)
Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(cc1)-c1ccc(cc1C)C(O)=O)c1ccncn1
Show InChI InChI=1S/C32H30N6O4/c1-21-4-3-14-34-27(21)19-36-16-12-32(13-17-36)30(41)37(31(42)38(32)28-11-15-33-20-35-28)25-8-5-23(6-9-25)26-10-7-24(29(39)40)18-22(26)2/h3-11,14-15,18,20H,12-13,16-17,19H2,1-2H3,(H,39,40)
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PHD1


J Med Chem 55: 2945-59 (2012)


Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50119316
PNG
(1-(1-Cyclohexylmethyl-4-phenyl-pyrrolidin-3-ylmeth...)
Show SMILES Cn1nnnc1-c1ccc(CCCC2(O)CCN(C[C@H]3CN(CC4CCCCC4)C[C@@H]3c3ccccc3)CC2)cc1
Show InChI InChI=1S/C34H48N6O/c1-38-33(35-36-37-38)30-16-14-27(15-17-30)11-8-18-34(41)19-21-39(22-20-34)24-31-25-40(23-28-9-4-2-5-10-28)26-32(31)29-12-6-3-7-13-29/h3,6-7,12-17,28,31-32,41H,2,4-5,8-11,18-26H2,1H3/t31-,32+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes


Bioorg Med Chem Lett 12: 2997-3000 (2002)


BindingDB Entry DOI: 10.7270/Q2RB73ZB
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50119321
PNG
(1-(1-Cyclohexylmethyl-4-phenyl-pyrrolidin-3-ylmeth...)
Show SMILES OC1(CCCc2ccc(cc2)-c2nnn[nH]2)CCN(C[C@H]2CN(CC3CCCCC3)C[C@@H]2c2ccccc2)CC1 |r|
Show InChI InChI=1S/C33H46N6O/c40-33(17-7-10-26-13-15-29(16-14-26)32-34-36-37-35-32)18-20-38(21-19-33)23-30-24-39(22-27-8-3-1-4-9-27)25-31(30)28-11-5-2-6-12-28/h2,5-6,11-16,27,30-31,40H,1,3-4,7-10,17-25H2,(H,34,35,36,37)/t30-,31+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes


Bioorg Med Chem Lett 12: 2997-3000 (2002)


BindingDB Entry DOI: 10.7270/Q2RB73ZB
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50119342
PNG
((R)-2-cyclopentyl-2-((3S,4S)-3-phenyl-4-((4-(3-phe...)
Show SMILES OC(=O)[C@@H](C1CCCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C32H44N2O2/c35-32(36)31(28-16-7-8-17-28)34-23-29(30(24-34)27-14-5-2-6-15-27)22-33-20-18-26(19-21-33)13-9-12-25-10-3-1-4-11-25/h1-6,10-11,14-15,26,28-31H,7-9,12-13,16-24H2,(H,35,36)/t29-,30+,31+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha.


Bioorg Med Chem Lett 12: 3001-4 (2002)


BindingDB Entry DOI: 10.7270/Q2MK6C71
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50105521
PNG
(Allyl-[1-((3S,4S)-1-cyclopentanecarbonyl-4-phenyl-...)
Show SMILES [O-][N+](=O)c1ccc(COC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@@H]3c3ccccc3)C(=O)C3CCCC3)CC2)cc1
Show InChI InChI=1S/C33H42N4O5/c1-2-18-36(33(39)42-24-25-12-14-30(15-13-25)37(40)41)29-16-19-34(20-17-29)21-28-22-35(32(38)27-10-6-7-11-27)23-31(28)26-8-4-3-5-9-26/h2-5,8-9,12-15,27-29,31H,1,6-7,10-11,16-24H2/t28-,31+/m0/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)


BindingDB Entry DOI: 10.7270/Q2F47NFC
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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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)


BindingDB Entry DOI: 10.7270/Q2F47NFC
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50316524
PNG
(CHEMBL1095158 | N-[(4R)-6-(4-Chlorophenyl)-7-(2,4-...)
Show SMILES Cc1cn[nH]c1C(=O)N[C@@H]1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(cc12)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H23Cl3N4O2/c1-14-13-31-34-23(14)25(35)32-22-12-27(2,3)36-26-20(22)11-19(15-4-6-16(28)7-5-15)24(33-26)18-9-8-17(29)10-21(18)30/h4-11,13,22H,12H2,1-3H3,(H,31,34)(H,32,35)/t22-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells


J Med Chem 53: 4028-37 (2010)


Article DOI: 10.1021/jm100023j
BindingDB Entry DOI: 10.7270/Q2TQ61QD
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50316527
PNG
(CHEMBL1097841 | N-[(4R)-6-(4-Chlorophenyl)-7-(2,4-...)
Show SMILES CC1(C)C[C@@H](NC(=O)c2cn[nH]c2)c2cc(-c3ccc(Cl)cc3)c(nc2O1)-c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C26H21Cl3N4O2/c1-26(2)11-22(32-24(34)15-12-30-31-13-15)20-10-19(14-3-5-16(27)6-4-14)23(33-25(20)35-26)18-8-7-17(28)9-21(18)29/h3-10,12-13,22H,11H2,1-2H3,(H,30,31)(H,32,34)/t22-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells


J Med Chem 53: 4028-37 (2010)


Article DOI: 10.1021/jm100023j
BindingDB Entry DOI: 10.7270/Q2TQ61QD
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50316529
PNG
(CHEMBL1095151 | N-[(4R)-6-(4-Chlorophenyl)-7-(2,4-...)
Show SMILES Cc1n[nH]c(C)c1C(=O)N[C@@H]1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(cc12)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C28H25Cl3N4O2/c1-14-24(15(2)35-34-14)26(36)32-23-13-28(3,4)37-27-21(23)12-20(16-5-7-17(29)8-6-16)25(33-27)19-10-9-18(30)11-22(19)31/h5-12,23H,13H2,1-4H3,(H,32,36)(H,34,35)/t23-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells


J Med Chem 53: 4028-37 (2010)


Article DOI: 10.1021/jm100023j
BindingDB Entry DOI: 10.7270/Q2TQ61QD
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50267907
PNG
((4-(3-(4H-1,2,4-triazol-3-yl)-5-(trifluoromethyl)p...)
Show SMILES FC(F)(F)c1ccc(cc1)[C@@H]1C[C@H]1C(=O)N1CCN(CC1)S(=O)(=O)c1cc(cc(c1)C(F)(F)F)-c1nnc[nH]1 |r|
Show InChI InChI=1S/C24H21F6N5O3S/c25-23(26,27)16-3-1-14(2-4-16)19-12-20(19)22(36)34-5-7-35(8-6-34)39(37,38)18-10-15(21-31-13-32-33-21)9-17(11-18)24(28,29)30/h1-4,9-11,13,19-20H,5-8,12H2,(H,31,32,33)/t19-,20+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant CB1R expressed in CHO cells


J Med Chem 52: 2550-8 (2009)


Article DOI: 10.1021/jm900063x
BindingDB Entry DOI: 10.7270/Q2028RF8
More data for this
Ligand-Target Pair
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