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Compile Data Set for Download or QSAR

Found 293 hits with Last Name = 'appell' and Initial = 'kc'   
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
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254456
PNG
(CHEMBL447392 | N-(2-chlorobenzyl)-2-(N-(4-isobutox...)
Show SMILES COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCN(C)CC3)cc2)ccc1OCC(C)C
Show InChI InChI=1S/C33H43ClN4O5S/c1-25(2)24-43-31-14-11-27(19-32(31)42-4)22-38(23-33(39)35-20-28-7-5-6-8-30(28)34)44(40,41)29-12-9-26(10-13-29)21-37-17-15-36(3)16-18-37/h5-14,19,25H,15-18,20-24H2,1-4H3,(H,35,39)
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11n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]desArg from human B1 in human WI 38 cells


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254457
PNG
(CHEMBL443207 | N-(2-chlorobenzyl)-2-(N-(3-chloro-4...)
Show SMILES CC(C)COc1ccc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cl
Show InChI InChI=1S/C32H40Cl2N4O4S/c1-24(2)23-42-31-13-10-26(18-30(31)34)21-38(22-32(39)35-19-27-6-4-5-7-29(27)33)43(40,41)28-11-8-25(9-12-28)20-37-16-14-36(3)15-17-37/h4-13,18,24H,14-17,19-23H2,1-3H3,(H,35,39)
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21n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]desArg from human B1 in human WI 38 cells


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254458
PNG
(CHEMBL452238 | N-(2-chlorobenzyl)-2-(N-(4-isobutox...)
Show SMILES COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCCCC3)cc2)ccc1OCC(C)C
Show InChI InChI=1S/C33H42ClN3O5S/c1-25(2)24-42-31-16-13-27(19-32(31)41-3)22-37(23-33(38)35-20-28-9-5-6-10-30(28)34)43(39,40)29-14-11-26(12-15-29)21-36-17-7-4-8-18-36/h5-6,9-16,19,25H,4,7-8,17-18,20-24H2,1-3H3,(H,35,38)
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34n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]desArg from human B1 in human WI 38 cells


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254456
PNG
(CHEMBL447392 | N-(2-chlorobenzyl)-2-(N-(4-isobutox...)
Show SMILES COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCN(C)CC3)cc2)ccc1OCC(C)C
Show InChI InChI=1S/C33H43ClN4O5S/c1-25(2)24-43-31-14-11-27(19-32(31)42-4)22-38(23-33(39)35-20-28-7-5-6-8-30(28)34)44(40,41)29-12-9-26(10-13-29)21-37-17-15-36(3)16-18-37/h5-14,19,25H,15-18,20-24H2,1-4H3,(H,35,39)
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37n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned B1 receptor expressed in african green monkey COS7 cells by calcium mobilization assay


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254459
PNG
(CHEMBL512111 | N-(2-chlorobenzyl)-2-(N-(4-isobutox...)
Show SMILES COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN(C)C)cc2)ccc1OCC(C)C
Show InChI InChI=1S/C30H38ClN3O5S/c1-22(2)21-39-28-15-12-24(16-29(28)38-5)19-34(20-30(35)32-17-25-8-6-7-9-27(25)31)40(36,37)26-13-10-23(11-14-26)18-33(3)4/h6-16,22H,17-21H2,1-5H3,(H,32,35)
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93n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]desArg from human B1 in human WI 38 cells


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254460
PNG
(CHEMBL499999 | N-(2-chlorobenzyl)-2-(N-(4-isobutox...)
Show SMILES CC(C)COc1ccc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1
Show InChI InChI=1S/C32H41ClN4O4S/c1-25(2)24-41-29-12-8-27(9-13-29)22-37(23-32(38)34-20-28-6-4-5-7-31(28)33)42(39,40)30-14-10-26(11-15-30)21-36-18-16-35(3)17-19-36/h4-15,25H,16-24H2,1-3H3,(H,34,38)
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113n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]desArg from human B1 in human WI 38 cells


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254461
PNG
(CHEMBL507546 | N-(2-chlorobenzyl)-2-(N-(4-isobutox...)
Show SMILES COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCOCC3)cc2)ccc1OCC(C)C
Show InChI InChI=1S/C32H40ClN3O6S/c1-24(2)23-42-30-13-10-26(18-31(30)40-3)21-36(22-32(37)34-19-27-6-4-5-7-29(27)33)43(38,39)28-11-8-25(9-12-28)20-35-14-16-41-17-15-35/h4-13,18,24H,14-17,19-23H2,1-3H3,(H,34,37)
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149n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]desArg from human B1 in human WI 38 cells


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254457
PNG
(CHEMBL443207 | N-(2-chlorobenzyl)-2-(N-(3-chloro-4...)
Show SMILES CC(C)COc1ccc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cl
Show InChI InChI=1S/C32H40Cl2N4O4S/c1-24(2)23-42-31-13-10-26(18-30(31)34)21-38(22-32(39)35-19-27-6-4-5-7-29(27)33)43(40,41)28-11-8-25(9-12-28)20-37-16-14-36(3)15-17-37/h4-13,18,24H,14-17,19-23H2,1-3H3,(H,35,39)
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188n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned B1 receptor expressed in african green monkey COS7 cells by calcium mobilization assay


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254462
PNG
(CHEMBL468492 | N-(2-methoxyphenethyl)-2-(N-(2-(ben...)
Show SMILES COc1ccccc1CCNC(=O)CN(CCOc1ccc2OCOc2c1)S(=O)(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C26H26Cl2N2O7S/c1-34-22-5-3-2-4-18(22)10-11-29-26(31)16-30(38(32,33)25-9-6-19(27)14-21(25)28)12-13-35-20-7-8-23-24(15-20)37-17-36-23/h2-9,14-15H,10-13,16-17H2,1H3,(H,29,31)
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210n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]desArg from human B1 in human WI 38 cells


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254458
PNG
(CHEMBL452238 | N-(2-chlorobenzyl)-2-(N-(4-isobutox...)
Show SMILES COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCCCC3)cc2)ccc1OCC(C)C
Show InChI InChI=1S/C33H42ClN3O5S/c1-25(2)24-42-31-16-13-27(19-32(31)41-3)22-37(23-33(38)35-20-28-9-5-6-10-30(28)34)43(39,40)29-14-11-26(12-15-29)21-36-17-7-4-8-18-36/h5-6,9-16,19,25H,4,7-8,17-18,20-24H2,1-3H3,(H,35,38)
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267n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned B1 receptor expressed in african green monkey COS7 cells by calcium mobilization assay


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254463
PNG
(3-(2-(2,4-dichloro-N-(2-(2,3-dihydro-1H-inden-5-yl...)
Show SMILES OC(=O)CCNC(=O)CN(CCOc1ccc2CCCc2c1)S(=O)(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C22H24Cl2N2O6S/c23-17-5-7-20(19(24)13-17)33(30,31)26(14-21(27)25-9-8-22(28)29)10-11-32-18-6-4-15-2-1-3-16(15)12-18/h4-7,12-13H,1-3,8-11,14H2,(H,25,27)(H,28,29)
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410n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]desArg from human B1 in human WI 38 cells


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254461
PNG
(CHEMBL507546 | N-(2-chlorobenzyl)-2-(N-(4-isobutox...)
Show SMILES COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCOCC3)cc2)ccc1OCC(C)C
Show InChI InChI=1S/C32H40ClN3O6S/c1-24(2)23-42-30-13-10-26(18-31(30)40-3)21-36(22-32(37)34-19-27-6-4-5-7-29(27)33)43(38,39)28-11-8-25(9-12-28)20-35-14-16-41-17-15-35/h4-13,18,24H,14-17,19-23H2,1-3H3,(H,34,37)
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463n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned B1 receptor expressed in african green monkey COS7 cells by calcium mobilization assay


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254459
PNG
(CHEMBL512111 | N-(2-chlorobenzyl)-2-(N-(4-isobutox...)
Show SMILES COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN(C)C)cc2)ccc1OCC(C)C
Show InChI InChI=1S/C30H38ClN3O5S/c1-22(2)21-39-28-15-12-24(16-29(28)38-5)19-34(20-30(35)32-17-25-8-6-7-9-27(25)31)40(36,37)26-13-10-23(11-14-26)18-33(3)4/h6-16,22H,17-21H2,1-5H3,(H,32,35)
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497n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned B1 receptor expressed in african green monkey COS7 cells by calcium mobilization assay


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254508
PNG
(3-(2-(2,4-dichloro-N-(2-(3-chlorophenoxy)ethyl)phe...)
Show SMILES OC(=O)CCNC(=O)CN(CCOc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H19Cl3N2O6S/c20-13-2-1-3-15(10-13)30-9-8-24(12-18(25)23-7-6-19(26)27)31(28,29)17-5-4-14(21)11-16(17)22/h1-5,10-11H,6-9,12H2,(H,23,25)(H,26,27)
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1.09E+3n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]desArg from human B1 in human WI 38 cells


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254632
PNG
(2-(2,4-dichloro-N-(2-(2,3-dihydro-1H-inden-5-yloxy...)
Show SMILES COCCCNC(=O)CN(CCOc1ccc2CCCc2c1)S(=O)(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C23H28Cl2N2O5S/c1-31-12-3-10-26-23(28)16-27(33(29,30)22-9-7-19(24)15-21(22)25)11-13-32-20-8-6-17-4-2-5-18(17)14-20/h6-9,14-15H,2-5,10-13,16H2,1H3,(H,26,28)
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1.21E+3n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]desArg from human B1 in human WI 38 cells


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254633
PNG
(3-(2-(N-(2-(benzo[d][1,3]dioxol-5-yloxy)ethyl)-2,4...)
Show SMILES OC(=O)CCNC(=O)CN(CCOc1ccc2OCOc2c1)S(=O)(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C20H20Cl2N2O8S/c21-13-1-4-18(15(22)9-13)33(28,29)24(11-19(25)23-6-5-20(26)27)7-8-30-14-2-3-16-17(10-14)32-12-31-16/h1-4,9-10H,5-8,11-12H2,(H,23,25)(H,26,27)
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1.57E+3n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]desArg from human B1 in human WI 38 cells


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254634
PNG
(2-(2,4-dichloro-N-(2-(2,3-dihydro-1H-inden-5-yloxy...)
Show SMILES CNC(=O)CN(CCOc1ccc2CCCc2c1)S(=O)(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C20H22Cl2N2O4S/c1-23-20(25)13-24(29(26,27)19-8-6-16(21)12-18(19)22)9-10-28-17-7-5-14-3-2-4-15(14)11-17/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,23,25)
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2.20E+3n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]desArg from human B1 in human WI 38 cells


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254635
PNG
(3-(2-(2,4-dichloro-N-(2-phenoxyethyl)phenylsulfona...)
Show SMILES OC(=O)CCNC(=O)CN(CCOc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H20Cl2N2O6S/c20-14-6-7-17(16(21)12-14)30(27,28)23(13-18(24)22-9-8-19(25)26)10-11-29-15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,22,24)(H,25,26)
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1.30E+4n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]desArg from human B1 in human WI 38 cells


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50009228
PNG
(CHEMBL413846 | SP (substance P) | Spantide)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(O)=O
Show InChI InChI=1S/C60H92N16O13S/c1-36(2)31-43(53(82)72-42(59(88)89)25-30-90-3)70-50(79)34-67-51(80)44(32-37-15-6-4-7-16-37)73-54(83)45(33-38-17-8-5-9-18-38)74-52(81)40(23-24-48(63)77)69-49(78)35-68-55(84)46-21-13-29-76(46)58(87)41(20-12-27-66-60(64)65)71-56(85)47-22-14-28-75(47)57(86)39(62)19-10-11-26-61/h4-9,15-18,36,39-47H,10-14,19-35,61-62H2,1-3H3,(H2,63,77)(H,67,80)(H,68,84)(H,69,78)(H,70,79)(H,71,85)(H,72,82)(H,73,83)(H,74,81)(H,88,89)(H4,64,65,66)/t39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
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n/an/a 0.120n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-SP as radioligand


J Med Chem 34: 1751-3 (1991)


BindingDB Entry DOI: 10.7270/Q2JQ11MP
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50001450
PNG
((SP)Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH...)
Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
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n/an/a 0.120n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Inhibition of Tachykinin receptor 1 of rat forebrain tissue


J Med Chem 35: 1273-9 (1992)


BindingDB Entry DOI: 10.7270/Q2222SQM
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50001450
PNG
((SP)Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH...)
Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
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n/an/a 0.120n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Inhibition of [125]I-Bolton Hunter Substance P([125]I-BHSP) binding to standard Tachykinin receptor 1 from rat forebrain membranes.


J Med Chem 35: 374-8 (1992)


BindingDB Entry DOI: 10.7270/Q2VQ338K
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50311657
PNG
(1-(9-(8-fluorochroman-4-yl)-8-oxo-8,9-dihydro-7H-p...)
Show SMILES Fc1cccc2[C@@H](CCOc12)n1c2nc(ncc2[nH]c1=O)-n1cnc2ccc(cc12)C#N |r|
Show InChI InChI=1S/C22H14FN7O2/c23-14-3-1-2-13-17(6-7-32-19(13)14)30-20-16(27-22(30)31)10-25-21(28-20)29-11-26-15-5-4-12(9-24)8-18(15)29/h1-5,8,10-11,17H,6-7H2,(H,27,31)/t17-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay


Bioorg Med Chem Lett 19: 6788-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.080
BindingDB Entry DOI: 10.7270/Q24B31G4
More data for this
Ligand-Target Pair
Integrin alpha-V


(Homo sapiens (Human))
BDBM50277112
PNG
(3-[1-Oxo-6-(1,2,3,4-tetrahydro-benzo[4,5]imidazo[1...)
Show SMILES OC(=O)CC(N1CCc2cc(Oc3cccc4n5CCCNc5nc34)ccc2C1=O)c1cccnc1
Show InChI InChI=1S/C27H25N5O4/c33-24(34)15-22(18-4-2-10-28-16-18)31-13-9-17-14-19(7-8-20(17)26(31)35)36-23-6-1-5-21-25(23)30-27-29-11-3-12-32(21)27/h1-2,4-8,10,14,16,22H,3,9,11-13,15H2,(H,29,30)(H,33,34)
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n/an/a 1n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human integrin alphavbeta3 receptor by TRF assay


Bioorg Med Chem Lett 19: 352-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.074
BindingDB Entry DOI: 10.7270/Q2N016C9
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50208999
PNG
((R)-1-(2-(2-(4-(4-fluorobenzyl)-2-methylpiperazin-...)
Show SMILES C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O |r|
Show InChI InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR1 in THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 3 hrs


J Med Chem 52: 1295-301 (2010)


Article DOI: 10.1021/jm801416q
BindingDB Entry DOI: 10.7270/Q25X28Z3
More data for this
Ligand-Target Pair
Integrin alpha-V


(Homo sapiens (Human))
BDBM50277111
PNG
(3-Benzo[1,3]dioxol-5-yl-3-[1-oxo-6-(1,2,3,4-tetrah...)
Show SMILES OC(=O)CC(N1CCc2cc(Oc3cccc4n5CCCNc5nc34)ccc2C1=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H26N4O6/c34-26(35)15-22(18-5-8-23-25(14-18)38-16-37-23)32-12-9-17-13-19(6-7-20(17)28(32)36)39-24-4-1-3-21-27(24)31-29-30-10-2-11-33(21)29/h1,3-8,13-14,22H,2,9-12,15-16H2,(H,30,31)(H,34,35)
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n/an/a 2n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human integrin alphavbeta3 receptor by TRF assay


Bioorg Med Chem Lett 19: 352-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.074
BindingDB Entry DOI: 10.7270/Q2N016C9
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50325723
PNG
((R)-2-(4-(4-chlorobenzyl)-5-methyl-4H-1,2,4-triazo...)
Show SMILES Cc1nnc([C@H]2CCCN2C(=O)Nc2ccc(cc2)C(F)(F)F)n1Cc1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C22H21ClF3N5O/c1-14-28-29-20(31(14)13-15-4-8-17(23)9-5-15)19-3-2-12-30(19)21(32)27-18-10-6-16(7-11-18)22(24,25)26/h4-11,19H,2-3,12-13H2,1H3,(H,27,32)/t19-/m1/s1
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n/an/a 2.90n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of CCL3-induced chemotaxis after 3 hrs


Bioorg Med Chem Lett 20: 5477-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.082
BindingDB Entry DOI: 10.7270/Q2319W3D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50311656
PNG
(2-(6-fluoro-1H-benzo[d]imidazol-1-yl)-9-(8-fluoroc...)
Show SMILES Fc1ccc2ncn(-c3ncc4[nH]c(=O)n([C@@H]5CCOc6c(F)cccc56)c4n3)c2c1 |r|
Show InChI InChI=1S/C21H14F2N6O2/c22-11-4-5-14-17(8-11)28(10-25-14)20-24-9-15-19(27-20)29(21(30)26-15)16-6-7-31-18-12(16)2-1-3-13(18)23/h1-5,8-10,16H,6-7H2,(H,26,30)/t16-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay


Bioorg Med Chem Lett 19: 6788-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.080
BindingDB Entry DOI: 10.7270/Q24B31G4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50325722
PNG
((R)-2-(4-(4-chlorobenzyl)-4H-1,2,4-triazol-3-yl)-N...)
Show SMILES FC(F)(F)c1ccc(NC(=O)N2CCC[C@@H]2c2nncn2Cc2ccc(Cl)cc2)cc1 |r|
Show InChI InChI=1S/C21H19ClF3N5O/c22-16-7-3-14(4-8-16)12-29-13-26-28-19(29)18-2-1-11-30(18)20(31)27-17-9-5-15(6-10-17)21(23,24)25/h3-10,13,18H,1-2,11-12H2,(H,27,31)/t18-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of CCL3-induced chemotaxis after 3 hrs


Bioorg Med Chem Lett 20: 5477-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.082
BindingDB Entry DOI: 10.7270/Q2319W3D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50311657
PNG
(1-(9-(8-fluorochroman-4-yl)-8-oxo-8,9-dihydro-7H-p...)
Show SMILES Fc1cccc2[C@@H](CCOc12)n1c2nc(ncc2[nH]c1=O)-n1cnc2ccc(cc12)C#N |r|
Show InChI InChI=1S/C22H14FN7O2/c23-14-3-1-2-13-17(6-7-32-19(13)14)30-20-16(27-22(30)31)10-25-21(28-20)29-11-26-15-5-4-12(9-24)8-18(15)29/h1-5,8,10-11,17H,6-7H2,(H,27,31)/t17-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of human JAK2 (532-1132) by time resolved fluorescence assay


Bioorg Med Chem Lett 19: 6788-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.080
BindingDB Entry DOI: 10.7270/Q24B31G4
More data for this
Ligand-Target Pair
Integrin alpha-V


(Homo sapiens (Human))
BDBM50277112
PNG
(3-[1-Oxo-6-(1,2,3,4-tetrahydro-benzo[4,5]imidazo[1...)
Show SMILES OC(=O)CC(N1CCc2cc(Oc3cccc4n5CCCNc5nc34)ccc2C1=O)c1cccnc1
Show InChI InChI=1S/C27H25N5O4/c33-24(34)15-22(18-4-2-10-28-16-18)31-13-9-17-14-19(7-8-20(17)26(31)35)36-23-6-1-5-21-25(23)30-27-29-11-3-12-32(21)27/h1-2,4-8,10,14,16,22H,3,9,11-13,15H2,(H,29,30)(H,33,34)
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n/an/a 5n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human integrin alphavbeta5 receptor by TRF assay


Bioorg Med Chem Lett 19: 352-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.074
BindingDB Entry DOI: 10.7270/Q2N016C9
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50208999
PNG
((R)-1-(2-(2-(4-(4-fluorobenzyl)-2-methylpiperazin-...)
Show SMILES C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O |r|
Show InChI InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)/t14-/m1/s1
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n/an/a 5.5n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cells


J Med Chem 52: 1295-301 (2010)


Article DOI: 10.1021/jm801416q
BindingDB Entry DOI: 10.7270/Q25X28Z3
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50293055
PNG
((R)-N2-(4-Chlorobenzyl)-N1-[2,6-dimethyl-4-(triflu...)
Show SMILES CN(Cc1ccc(Cl)cc1)C(=O)[C@H]1CCCN1C(=O)Nc1c(C)cc(cc1C)C(F)(F)F |r|
Show InChI InChI=1S/C23H25ClF3N3O2/c1-14-11-17(23(25,26)27)12-15(2)20(14)28-22(32)30-10-4-5-19(30)21(31)29(3)13-16-6-8-18(24)9-7-16/h6-9,11-12,19H,4-5,10,13H2,1-3H3,(H,28,32)/t19-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR1 in THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 3 hrs


J Med Chem 52: 1295-301 (2010)


Article DOI: 10.1021/jm801416q
BindingDB Entry DOI: 10.7270/Q25X28Z3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50311644
PNG
(1-(9-(2,6-difluorobenzyl)-8-oxo-8,9-dihydro-7H-pur...)
Show SMILES Fc1cccc(F)c1Cn1c2nc(ncc2[nH]c1=O)-n1cnc2ccc(cc12)C#N
Show InChI InChI=1S/C20H11F2N7O/c21-13-2-1-3-14(22)12(13)9-28-18-16(26-20(28)30)8-24-19(27-18)29-10-25-15-5-4-11(7-23)6-17(15)29/h1-6,8,10H,9H2,(H,26,30)
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n/an/a 6n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay


Bioorg Med Chem Lett 19: 6788-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.080
BindingDB Entry DOI: 10.7270/Q24B31G4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50325719
PNG
((R)-2-(1-(4-chlorobenzyl)-1H-tetrazol-5-yl)-N-(4-(...)
Show SMILES FC(F)(F)c1ccc(NC(=O)N2CCC[C@@H]2c2nnnn2Cc2ccc(Cl)cc2)cc1 |r|
Show InChI InChI=1S/C20H18ClF3N6O/c21-15-7-3-13(4-8-15)12-30-18(26-27-28-30)17-2-1-11-29(17)19(31)25-16-9-5-14(6-10-16)20(22,23)24/h3-10,17H,1-2,11-12H2,(H,25,31)/t17-/m1/s1
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n/an/a 6.5n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of CCL3-induced chemotaxis after 3 hrs


Bioorg Med Chem Lett 20: 5477-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.082
BindingDB Entry DOI: 10.7270/Q2319W3D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50311640
PNG
(1-(8-oxo-9-(tetrahydro-2H-pyran-4-yl)-8,9-dihydro-...)
Show SMILES O=c1[nH]c2cnc(nc2n1C1CCOCC1)-n1cnc2ccc(cc12)C#N
Show InChI InChI=1S/C18H15N7O2/c19-8-11-1-2-13-15(7-11)24(10-21-13)17-20-9-14-16(23-17)25(18(26)22-14)12-3-5-27-6-4-12/h1-2,7,9-10,12H,3-6H2,(H,22,26)
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n/an/a 7n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay


Bioorg Med Chem Lett 19: 6788-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.080
BindingDB Entry DOI: 10.7270/Q24B31G4
More data for this
Ligand-Target Pair
Integrin alpha-V


(Homo sapiens (Human))
BDBM50277098
PNG
(3-[1-Oxo-6-(1,2,3,4-tetrahydro-benzo[4,5]imidazo[1...)
Show SMILES OC(=O)CCN1CCc2cc(Oc3cccc4n5CCCNc5nc34)ccc2C1=O
Show InChI InChI=1S/C22H22N4O4/c27-19(28)8-12-25-11-7-14-13-15(5-6-16(14)21(25)29)30-18-4-1-3-17-20(18)24-22-23-9-2-10-26(17)22/h1,3-6,13H,2,7-12H2,(H,23,24)(H,27,28)
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n/an/a 7n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human integrin alphavbeta3 receptor by TRF assay


Bioorg Med Chem Lett 19: 352-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.074
BindingDB Entry DOI: 10.7270/Q2N016C9
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50293055
PNG
((R)-N2-(4-Chlorobenzyl)-N1-[2,6-dimethyl-4-(triflu...)
Show SMILES CN(Cc1ccc(Cl)cc1)C(=O)[C@H]1CCCN1C(=O)Nc1c(C)cc(cc1C)C(F)(F)F |r|
Show InChI InChI=1S/C23H25ClF3N3O2/c1-14-11-17(23(25,26)27)12-15(2)20(14)28-22(32)30-10-4-5-19(30)21(31)29(3)13-16-6-8-18(24)9-7-16/h6-9,11-12,19H,4-5,10,13H2,1-3H3,(H,28,32)/t19-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha from human recombinant CCR1 expressed in HEK293 cells


J Med Chem 52: 1295-301 (2010)


Article DOI: 10.1021/jm801416q
BindingDB Entry DOI: 10.7270/Q25X28Z3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50311639
PNG
(2-(6-chloro-1H-benzo[d]imidazol-1-yl)-9-(tetrahydr...)
Show SMILES Clc1ccc2ncn(-c3ncc4[nH]c(=O)n(C5CCOCC5)c4n3)c2c1
Show InChI InChI=1S/C17H15ClN6O2/c18-10-1-2-12-14(7-10)23(9-20-12)16-19-8-13-15(22-16)24(17(25)21-13)11-3-5-26-6-4-11/h1-2,7-9,11H,3-6H2,(H,21,25)
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n/an/a 14n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay


Bioorg Med Chem Lett 19: 6788-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.080
BindingDB Entry DOI: 10.7270/Q24B31G4
More data for this
Ligand-Target Pair
Integrin alpha-V


(Homo sapiens (Human))
BDBM50277111
PNG
(3-Benzo[1,3]dioxol-5-yl-3-[1-oxo-6-(1,2,3,4-tetrah...)
Show SMILES OC(=O)CC(N1CCc2cc(Oc3cccc4n5CCCNc5nc34)ccc2C1=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H26N4O6/c34-26(35)15-22(18-5-8-23-25(14-18)38-16-37-23)32-12-9-17-13-19(6-7-20(17)28(32)36)39-24-4-1-3-21-27(24)31-29-30-10-2-11-33(21)29/h1,3-8,13-14,22H,2,9-12,15-16H2,(H,30,31)(H,34,35)
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n/an/a 14n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human integrin alphavbeta5 receptor by TRF assay


Bioorg Med Chem Lett 19: 352-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.074
BindingDB Entry DOI: 10.7270/Q2N016C9
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50311655
PNG
(2-(6-chloro-1H-benzo[d]imidazol-1-yl)-9-(8-fluoroc...)
Show SMILES Fc1cccc2[C@@H](CCOc12)n1c2nc(ncc2[nH]c1=O)-n1cnc2ccc(Cl)cc12 |r|
Show InChI InChI=1S/C21H14ClFN6O2/c22-11-4-5-14-17(8-11)28(10-25-14)20-24-9-15-19(27-20)29(21(30)26-15)16-6-7-31-18-12(16)2-1-3-13(18)23/h1-5,8-10,16H,6-7H2,(H,26,30)/t16-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay


Bioorg Med Chem Lett 19: 6788-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.080
BindingDB Entry DOI: 10.7270/Q24B31G4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50293054
PNG
((R)-N2-(4-Chlorobenzyl)-N2-methyl-N1-[2-methyl-4-(...)
Show SMILES CN(Cc1ccc(Cl)cc1)C(=O)[C@H]1CCCN1C(=O)Nc1ccc(cc1C)C(F)(F)F |r|
Show InChI InChI=1S/C22H23ClF3N3O2/c1-14-12-16(22(24,25)26)7-10-18(14)27-21(31)29-11-3-4-19(29)20(30)28(2)13-15-5-8-17(23)9-6-15/h5-10,12,19H,3-4,11,13H2,1-2H3,(H,27,31)/t19-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR1 in THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 3 hrs


J Med Chem 52: 1295-301 (2010)


Article DOI: 10.1021/jm801416q
BindingDB Entry DOI: 10.7270/Q25X28Z3
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50325718
PNG
(2-(1-(4-chlorobenzyl)-1H-imidazol-2-yl)-N-(4-(trif...)
Show SMILES FC(F)(F)c1ccc(NC(=O)N2CCCC2c2nccn2Cc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C22H20ClF3N4O/c23-17-7-3-15(4-8-17)14-29-13-11-27-20(29)19-2-1-12-30(19)21(31)28-18-9-5-16(6-10-18)22(24,25)26/h3-11,13,19H,1-2,12,14H2,(H,28,31)
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n/an/a 16n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of CCL3-induced chemotaxis after 3 hrs


Bioorg Med Chem Lett 20: 5477-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.082
BindingDB Entry DOI: 10.7270/Q2319W3D
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50325722
PNG
((R)-2-(4-(4-chlorobenzyl)-4H-1,2,4-triazol-3-yl)-N...)
Show SMILES FC(F)(F)c1ccc(NC(=O)N2CCC[C@@H]2c2nncn2Cc2ccc(Cl)cc2)cc1 |r|
Show InChI InChI=1S/C21H19ClF3N5O/c22-16-7-3-14(4-8-16)12-29-13-26-28-19(29)18-2-1-11-30(18)20(31)27-17-9-5-15(6-10-17)21(23,24)25/h3-10,13,18H,1-2,11-12H2,(H,27,31)/t18-/m1/s1
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n/an/a 17n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-MIP1alpha from human recombinant CCR1 expressed in HEK293 cells after 4 hrs by SPA


Bioorg Med Chem Lett 20: 5477-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.082
BindingDB Entry DOI: 10.7270/Q2319W3D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50311642
PNG
(1-(9-(2,3-difluorobenzyl)-8-oxo-8,9-dihydro-7H-pur...)
Show SMILES Fc1cccc(Cn2c3nc(ncc3[nH]c2=O)-n2cnc3ccc(cc23)C#N)c1F
Show InChI InChI=1S/C20H11F2N7O/c21-13-3-1-2-12(17(13)22)9-28-18-15(26-20(28)30)8-24-19(27-18)29-10-25-14-5-4-11(7-23)6-16(14)29/h1-6,8,10H,9H2,(H,26,30)
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n/an/a 17n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay


Bioorg Med Chem Lett 19: 6788-92 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.080
BindingDB Entry DOI: 10.7270/Q24B31G4
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50413094
PNG
(CHEMBL486116)
Show SMILES COc1ccc(OCCN(CC(=O)NCc2ccccc2)Cc2ccc(F)c(F)c2)cc1OC
Show InChI InChI=1S/C26H28F2N2O4/c1-32-24-11-9-21(15-25(24)33-2)34-13-12-30(17-20-8-10-22(27)23(28)14-20)18-26(31)29-16-19-6-4-3-5-7-19/h3-11,14-15H,12-13,16-18H2,1-2H3,(H,29,31)
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n/an/a 18.6n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2 receptor expressed in HEK293 cells assessed as inhibition of human orexin-A-stimulated calcium release by FLIPR assa...


Bioorg Med Chem Lett 18: 5420-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.038
BindingDB Entry DOI: 10.7270/Q27082N5
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50413093
PNG
(CHEMBL528990)
Show SMILES COc1ccc(OCCN(CC(=O)NCc2ccccc2)Cc2ccc(F)cc2)cc1OC
Show InChI InChI=1S/C26H29FN2O4/c1-31-24-13-12-23(16-25(24)32-2)33-15-14-29(18-21-8-10-22(27)11-9-21)19-26(30)28-17-20-6-4-3-5-7-20/h3-13,16H,14-15,17-19H2,1-2H3,(H,28,30)
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n/an/a 19.5n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2 receptor expressed in HEK293 cells assessed as inhibition of human orexin-A-stimulated calcium release by FLIPR assa...


Bioorg Med Chem Lett 18: 5420-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.038
BindingDB Entry DOI: 10.7270/Q27082N5
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50325719
PNG
((R)-2-(1-(4-chlorobenzyl)-1H-tetrazol-5-yl)-N-(4-(...)
Show SMILES FC(F)(F)c1ccc(NC(=O)N2CCC[C@@H]2c2nnnn2Cc2ccc(Cl)cc2)cc1 |r|
Show InChI InChI=1S/C20H18ClF3N6O/c21-15-7-3-13(4-8-15)12-30-18(26-27-28-30)17-2-1-11-29(17)19(31)25-16-9-5-14(6-10-16)20(22,23)24/h3-10,17H,1-2,11-12H2,(H,25,31)/t17-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-MIP1alpha from human recombinant CCR1 expressed in HEK293 cells after 4 hrs by SPA


Bioorg Med Chem Lett 20: 5477-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.082
BindingDB Entry DOI: 10.7270/Q2319W3D
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50175173
PNG
(4-(4-((2,4-dichlorophenethyl)carbamoyl)-2-(3-chlor...)
Show SMILES CCNC(=O)N1CCCN(CC1)c1ccc(cc1NC(=O)c1cccc(Cl)c1)C(=O)NCCc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C30H32Cl3N5O3/c1-2-34-30(41)38-14-4-13-37(15-16-38)27-10-8-22(18-26(27)36-29(40)21-5-3-6-23(31)17-21)28(39)35-12-11-20-7-9-24(32)19-25(20)33/h3,5-10,17-19H,2,4,11-16H2,1H3,(H,34,41)(H,35,39)(H,36,40)
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n/an/a 20n/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CXCL10(IP-10)-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5


Bioorg Med Chem Lett 16: 200-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.020
BindingDB Entry DOI: 10.7270/Q29Z94GD
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50325720
PNG
((R)-2-(1-(4-chlorobenzyl)-1H-1,2,4-triazol-5-yl)-N...)
Show SMILES FC(F)(F)c1ccc(NC(=O)N2CCC[C@@H]2c2ncnn2Cc2ccc(Cl)cc2)cc1 |r|
Show InChI InChI=1S/C21H19ClF3N5O/c22-16-7-3-14(4-8-16)12-30-19(26-13-27-30)18-2-1-11-29(18)20(31)28-17-9-5-15(6-10-17)21(23,24)25/h3-10,13,18H,1-2,11-12H2,(H,28,31)/t18-/m1/s1
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n/an/a 22n/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of CCL3-induced chemotaxis after 3 hrs


Bioorg Med Chem Lett 20: 5477-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.082
BindingDB Entry DOI: 10.7270/Q2319W3D
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50293053
PNG
((R)-N2-(4-Chlorobenzyl)-N1-[2-fluoro-4-(trifluorom...)
Show SMILES CN(Cc1ccc(Cl)cc1)C(=O)[C@H]1CCCN1C(=O)Nc1ccc(cc1F)C(F)(F)F |r|
Show InChI InChI=1S/C21H20ClF4N3O2/c1-28(12-13-4-7-15(22)8-5-13)19(30)18-3-2-10-29(18)20(31)27-17-9-6-14(11-16(17)23)21(24,25)26/h4-9,11,18H,2-3,10,12H2,1H3,(H,27,31)/t18-/m1/s1
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n/an/a 22n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR1 in THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 3 hrs


J Med Chem 52: 1295-301 (2010)


Article DOI: 10.1021/jm801416q
BindingDB Entry DOI: 10.7270/Q25X28Z3
More data for this
Ligand-Target Pair
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