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Compile Data Set for Download or QSAR

Found 993 hits with Last Name = 'feng' and Initial = 'h'   
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
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50382932
PNG
(CHEMBL2029422)
Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccc(cn1)-c1ncccn1 |r,wU:4.7,wD:8.8,1.0,(25.05,5.32,;26.39,4.55,;27.72,3.79,;29.05,4.55,;29.05,6.09,;27.72,6.87,;26.39,6.09,;30.38,6.86,;31.72,6.08,;31.73,4.55,;33.2,4.09,;34.1,5.35,;33.17,6.58,;35.42,6.13,;35.41,7.67,;36.76,5.37,;38.09,6.15,;39.43,5.39,;39.44,3.85,;40.76,6.17,;40.74,7.71,;42.06,8.48,;43.41,7.73,;43.42,6.18,;42.09,5.4,;44.76,5.41,;44.77,3.87,;46.09,6.19,;46,4.52,;25.06,3.78,;23.72,4.55,;22.39,3.78,;22.39,2.24,;23.74,1.47,;25.06,2.24,;21.06,1.46,;19.73,2.22,;18.4,1.45,;18.4,-.09,;19.75,-.86,;21.07,-.08,)|
Show InChI InChI=1S/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40)/t22-,23-,28-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CCR2-mediated Erk phosphorylation


ACS Med Chem Lett 2: 913-918 (2011)


Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50163687
PNG
(CHEMBL3793848)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(OC1C2)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2CCCCc12 |r|
Show InChI InChI=1/C35H47BN2O4/c1-22(2)18-31(36-41-30-21-25-20-29(34(25,3)4)35(30,5)42-36)38-33(40)28(19-23-12-7-6-8-13-23)37-32(39)27-17-11-15-24-14-9-10-16-26(24)27/h6-8,11-13,15,17,22,25,28-31H,9-10,14,16,18-21H2,1-5H3,(H,37,39)(H,38,40)/t25-,28-,29-,30?,31-,35-/s2
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Nanjing Forestry University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by subs...


Bioorg Med Chem 24: 2576-88 (2016)


BindingDB Entry DOI: 10.7270/Q2P84DSC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50331722
PNG
(CHEMBL1290636 | N-(2-((3S,4S)-4-ethoxy-1-(cis-4-ph...)
Show SMILES CCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)[C@H]1CC[C@H](CC1)c1ccccc1 |r,wU:3.2,25.26,28.33,wD:7.8,(24.27,-20.7,;23.02,-19.81,;23.17,-18.27,;21.92,-17.37,;20.46,-17.85,;19.55,-16.6,;20.45,-15.36,;21.91,-15.83,;23.25,-15.06,;24.58,-15.83,;24.58,-17.38,;25.92,-15.06,;27.26,-15.83,;28.59,-15.06,;28.59,-13.52,;29.93,-15.83,;31.25,-15.06,;32.59,-15.83,;32.59,-17.38,;31.25,-18.15,;29.93,-17.38,;31.25,-19.69,;29.93,-20.46,;32.59,-20.46,;31.24,-21.22,;18.01,-16.6,;17.24,-17.94,;15.69,-17.94,;14.93,-16.6,;15.7,-15.27,;17.23,-15.28,;13.39,-16.6,;12.62,-15.26,;11.08,-15.26,;10.31,-16.59,;11.08,-17.93,;12.62,-17.93,)|
Show InChI InChI=1S/C28H34F3N3O3/c1-2-37-25-18-34(23-13-11-20(12-14-23)19-7-4-3-5-8-19)17-24(25)33-26(35)16-32-27(36)21-9-6-10-22(15-21)28(29,30)31/h3-10,15,20,23-25H,2,11-14,16-18H2,1H3,(H,32,36)(H,33,35)/t20-,23+,24-,25-/m0/s1
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n/an/a 0.950n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counter


Bioorg Med Chem Lett 20: 7473-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.020
BindingDB Entry DOI: 10.7270/Q2TQ61S9
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50363942
PNG
(CHEMBL1951766)
Show SMILES Cc1ccc(cc1)[C@]1(O)CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F |r,wU:11.15,wD:17.21,7.8,(-10.43,2.36,;-8.89,2.39,;-8.15,3.74,;-6.61,3.78,;-5.81,2.46,;-6.55,1.1,;-8.1,1.07,;-4.27,2.5,;-5.05,3.84,;-3.46,1.18,;-1.93,1.21,;-1.18,2.56,;-1.98,3.88,;-3.53,3.85,;.36,2.59,;1.28,1.37,;2.73,1.87,;2.7,3.41,;1.23,3.86,;4.03,4.2,;5.37,3.45,;5.39,1.91,;6.7,4.23,;8.04,3.48,;9.36,4.27,;9.34,5.81,;10.71,3.51,;10.72,1.97,;12.06,1.22,;13.38,2.01,;13.36,3.55,;12.02,4.3,;14.68,4.35,;16.03,3.6,;14.66,5.89,;16.01,5.13,)|
Show InChI InChI=1S/C27H32F3N3O3/c1-18-5-7-20(8-6-18)26(36)12-9-23(10-13-26)33-14-11-22(17-33)32-24(34)16-31-25(35)19-3-2-4-21(15-19)27(28,29)30/h2-8,15,22-23,36H,9-14,16-17H2,1H3,(H,31,35)(H,32,34)/t22-,23-,26-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from CCR2 in human PBMC after 30 mins by gamma counter


ACS Med Chem Lett 2: 450-454 (2011)


Article DOI: 10.1021/ml200030q
BindingDB Entry DOI: 10.7270/Q2WD4116
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50363942
PNG
(CHEMBL1951766)
Show SMILES Cc1ccc(cc1)[C@]1(O)CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F |r,wU:11.15,wD:17.21,7.8,(-10.43,2.36,;-8.89,2.39,;-8.15,3.74,;-6.61,3.78,;-5.81,2.46,;-6.55,1.1,;-8.1,1.07,;-4.27,2.5,;-5.05,3.84,;-3.46,1.18,;-1.93,1.21,;-1.18,2.56,;-1.98,3.88,;-3.53,3.85,;.36,2.59,;1.28,1.37,;2.73,1.87,;2.7,3.41,;1.23,3.86,;4.03,4.2,;5.37,3.45,;5.39,1.91,;6.7,4.23,;8.04,3.48,;9.36,4.27,;9.34,5.81,;10.71,3.51,;10.72,1.97,;12.06,1.22,;13.38,2.01,;13.36,3.55,;12.02,4.3,;14.68,4.35,;16.03,3.6,;14.66,5.89,;16.01,5.13,)|
Show InChI InChI=1S/C27H32F3N3O3/c1-18-5-7-20(8-6-18)26(36)12-9-23(10-13-26)33-14-11-22(17-33)32-24(34)16-31-25(35)19-3-2-4-21(15-19)27(28,29)30/h2-8,15,22-23,36H,9-14,16-17H2,1H3,(H,31,35)(H,32,34)/t22-,23-,26-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins


ACS Med Chem Lett 2: 450-454 (2011)


Article DOI: 10.1021/ml200030q
BindingDB Entry DOI: 10.7270/Q2WD4116
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50160869
PNG
(CHEMBL3786398)
Show SMILES CC(C)C[C@@H](NC(=O)CC(NC(=O)[C@H]1CCCc2ccccc12)c1cccc(F)c1)B(O)O |r|
Show InChI InChI=1/C25H32BFN2O4/c1-16(2)13-23(26(32)33)29-24(30)15-22(18-9-5-10-19(27)14-18)28-25(31)21-12-6-8-17-7-3-4-11-20(17)21/h3-5,7,9-11,14,16,21-23,32-33H,6,8,12-13,15H2,1-2H3,(H,28,31)(H,29,30)/t21-,22?,23+/s2
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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin like activity of human erythrocyte-derived 20S proteasome preincubated for 10 mins using Suc-LLVY-AMC as substrate after 6...


Bioorg Med Chem Lett 26: 1958-62 (2016)


BindingDB Entry DOI: 10.7270/Q2GT5Q2Q
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50163559
PNG
(CHEMBL3794168)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(OC1C2)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCc2ccccc12 |r|
Show InChI InChI=1/C35H47BN2O4/c1-22(2)18-31(36-41-30-21-25-20-29(34(25,3)4)35(30,5)42-36)38-33(40)28(19-23-12-7-6-8-13-23)37-32(39)27-17-11-15-24-14-9-10-16-26(24)27/h6-10,12-14,16,22,25,27-31H,11,15,17-21H2,1-5H3,(H,37,39)(H,38,40)/t25-,27-,28-,29-,30?,31-,35-/s2
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Nanjing Forestry University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by subs...


Bioorg Med Chem 24: 2576-88 (2016)


BindingDB Entry DOI: 10.7270/Q2P84DSC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50339029
PNG
(5-({4-[(3S)-4-(5-Bromo-2,3-dihydro-1H-inden-1-yl)-...)
Show SMILES C[C@H]1CN(CCN1C1CCc2cc(Br)ccc12)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C |r|
Show InChI InChI=1S/C27H36BrN5O/c1-18-16-32(13-14-33(18)24-8-5-21-15-22(28)6-7-23(21)24)27(4)9-11-31(12-10-27)26(34)25-19(2)29-17-30-20(25)3/h6-7,15,17-18,24H,5,8-14,16H2,1-4H3/t18-,24?/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in IL-10 stimulated human PBMC cells assessed as MIP-1beta induced chemotaxis


ACS Med Chem Lett 1: 483-487 (2010)


Article DOI: 10.1021/ml1001536
BindingDB Entry DOI: 10.7270/Q2SQ90PC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50145685
PNG
((4,6-Dimethyl-pyrimidin-5-yl)-(4-{(S)-4-[(R)-2-met...)
Show SMILES COC[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in IL-10 stimulated human PBMC cells assessed as MIP-1beta induced chemotaxis


ACS Med Chem Lett 1: 483-487 (2010)


Article DOI: 10.1021/ml1001536
BindingDB Entry DOI: 10.7270/Q2SQ90PC
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50160867
PNG
(CHEMBL499361)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCc2ccccc12)B(O)O |r|
Show InChI InChI=1/C25H33BN2O4/c1-17(2)15-23(26(31)32)28-25(30)22(16-18-9-4-3-5-10-18)27-24(29)21-14-8-12-19-11-6-7-13-20(19)21/h3-7,9-11,13,17,21-23,31-32H,8,12,14-16H2,1-2H3,(H,27,29)(H,28,30)/t21-,22-,23-/s2
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Nanjing Forestry University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by subs...


Bioorg Med Chem 24: 2576-88 (2016)


BindingDB Entry DOI: 10.7270/Q2P84DSC
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50163698
PNG
(CHEMBL3794310)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(OC1C2)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cccc2CCCCc12 |r|
Show InChI InChI=1/C39H49BN2O4/c1-24(2)19-35(40-45-34-23-29-22-33(38(29,3)4)39(34,5)46-40)42-37(44)32(21-25-17-18-26-11-6-7-13-28(26)20-25)41-36(43)31-16-10-14-27-12-8-9-15-30(27)31/h6-7,10-11,13-14,16-18,20,24,29,32-35H,8-9,12,15,19,21-23H2,1-5H3,(H,41,43)(H,42,44)/t29-,32-,33-,34?,35-,39-/s2
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Nanjing Forestry University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by subs...


Bioorg Med Chem 24: 2576-88 (2016)


BindingDB Entry DOI: 10.7270/Q2P84DSC
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50163685
PNG
(CHEMBL3793581)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(OC1C2)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1cccc2CCCCc12 |r|
Show InChI InChI=1/C32H49BN2O4/c1-19(2)15-25(34-29(36)24-14-10-12-21-11-8-9-13-23(21)24)30(37)35-28(16-20(3)4)33-38-27-18-22-17-26(31(22,5)6)32(27,7)39-33/h10,12,14,19-20,22,25-28H,8-9,11,13,15-18H2,1-7H3,(H,34,36)(H,35,37)/t22-,25-,26-,27?,28-,32-/s2
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Nanjing Forestry University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by subs...


Bioorg Med Chem 24: 2576-88 (2016)


BindingDB Entry DOI: 10.7270/Q2P84DSC
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50163673
PNG
(CHEMBL3793238)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(OC1C2)[C@H](Cc1ccc(C)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCc2ccccc2C1 |r|
Show InChI InChI=1/C39H47BN2O4/c1-25-14-16-27(17-15-25)21-35(40-45-34-24-31-23-33(38(31,2)3)39(34,4)46-40)42-37(44)32(20-26-10-6-5-7-11-26)41-36(43)30-19-18-28-12-8-9-13-29(28)22-30/h5-17,30-35H,18-24H2,1-4H3,(H,41,43)(H,42,44)/t30?,31-,32-,33-,34?,35-,39-/s2
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Nanjing Forestry University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by subs...


Bioorg Med Chem 24: 2576-88 (2016)


BindingDB Entry DOI: 10.7270/Q2P84DSC
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50160867
PNG
(CHEMBL499361)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCc2ccccc12)B(O)O |r|
Show InChI InChI=1/C25H33BN2O4/c1-17(2)15-23(26(31)32)28-25(30)22(16-18-9-4-3-5-10-18)27-24(29)21-14-8-12-19-11-6-7-13-20(19)21/h3-7,9-11,13,17,21-23,31-32H,8,12,14-16H2,1-2H3,(H,27,29)(H,28,30)/t21-,22-,23-/s2
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n/an/a 1.20n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin like activity of human erythrocyte-derived 20S proteasome preincubated for 10 mins using Suc-LLVY-AMC as substrate after 6...


Bioorg Med Chem Lett 26: 1958-62 (2016)


BindingDB Entry DOI: 10.7270/Q2GT5Q2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50339030
PNG
(4,6-Dimethyl-5-[(4-methyl-4-{(3S)-3-methyl-4-[5-(t...)
Show SMILES C[C@H]1CN(CCN1C1CCc2cc(ccc12)C(F)(F)F)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C |r|
Show InChI InChI=1S/C28H36F3N5O/c1-18-16-35(13-14-36(18)24-8-5-21-15-22(28(29,30)31)6-7-23(21)24)27(4)9-11-34(12-10-27)26(37)25-19(2)32-17-33-20(25)3/h6-7,15,17-18,24H,5,8-14,16H2,1-4H3/t18-,24?/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in IL-10 stimulated human PBMC cells assessed as MIP-1beta induced chemotaxis


ACS Med Chem Lett 1: 483-487 (2010)


Article DOI: 10.1021/ml1001536
BindingDB Entry DOI: 10.7270/Q2SQ90PC
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50163689
PNG
(CHEMBL3794207)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(OC1C2)[C@H](CC(C)C)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1cccc2CCCCc12 |r|
Show InChI InChI=1/C39H49BN2O4/c1-24(2)20-35(40-45-34-23-28-22-33(38(28,3)4)39(34,5)46-40)42-37(44)32(21-27-16-10-14-25-12-6-8-17-29(25)27)41-36(43)31-19-11-15-26-13-7-9-18-30(26)31/h6,8,10-12,14-17,19,24,28,32-35H,7,9,13,18,20-23H2,1-5H3,(H,41,43)(H,42,44)/t28-,32-,33-,34?,35-,39-/s2
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n/an/a 1.30n/an/an/an/an/an/a



Nanjing Forestry University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by subs...


Bioorg Med Chem 24: 2576-88 (2016)


BindingDB Entry DOI: 10.7270/Q2P84DSC
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50163565
PNG
(CHEMBL3794136)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(OC1C2)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCc2ccccc12 |r|
Show InChI InChI=1/C38H44BFN2O4/c1-37(2)27-22-32(37)38(3)33(23-27)45-39(46-38)34(21-25-16-18-28(40)19-17-25)42-36(44)31(20-24-10-5-4-6-11-24)41-35(43)30-15-9-13-26-12-7-8-14-29(26)30/h4-8,10-12,14,16-19,27,30-34H,9,13,15,20-23H2,1-3H3,(H,41,43)(H,42,44)/t27-,30-,31-,32-,33?,34-,38-/s2
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Nanjing Forestry University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by subs...


Bioorg Med Chem 24: 2576-88 (2016)


BindingDB Entry DOI: 10.7270/Q2P84DSC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50331727
PNG
(CHEMBL1289203 | N-(2-((3S,4S)-4-ethoxy-1-(cis-4-hy...)
Show SMILES CCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)[C@H]1CC[C@](O)(CC1)c1ccc(C)cc1 |r,wU:3.2,25.26,wD:7.8,28.30,(4.62,-48.68,;3.37,-47.78,;3.52,-46.25,;2.27,-45.35,;.81,-45.83,;-.1,-44.58,;.81,-43.34,;2.26,-43.81,;3.6,-43.04,;4.93,-43.81,;4.93,-45.35,;6.26,-43.04,;7.6,-43.81,;8.93,-43.04,;8.93,-41.5,;10.26,-43.81,;11.59,-43.04,;12.93,-43.81,;12.93,-45.36,;11.6,-46.13,;10.26,-45.36,;11.6,-47.67,;10.26,-48.44,;12.93,-48.44,;11.58,-49.2,;-1.64,-44.58,;-2.41,-45.92,;-3.95,-45.92,;-4.72,-44.58,;-5.13,-43.09,;-3.94,-43.25,;-2.41,-43.25,;-6.25,-44.58,;-7.02,-43.24,;-8.56,-43.24,;-9.33,-44.57,;-10.87,-44.57,;-8.56,-45.91,;-7.02,-45.91,)|
Show InChI InChI=1S/C29H36F3N3O4/c1-3-39-25-18-35(23-11-13-28(38,14-12-23)21-9-7-19(2)8-10-21)17-24(25)34-26(36)16-33-27(37)20-5-4-6-22(15-20)29(30,31)32/h4-10,15,23-25,38H,3,11-14,16-18H2,1-2H3,(H,33,37)(H,34,36)/t23-,24-,25-,28-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 assessed as inhibition of MCP1 induced chemotaxis after 30 mins


Bioorg Med Chem Lett 20: 7473-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.020
BindingDB Entry DOI: 10.7270/Q2TQ61S9
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50339033
PNG
(5-[(4-(3S)-4-[(1R,2R)-2-ethoxy-5-(trifluoromethyl)...)
Show SMILES CCO[C@@H]1Cc2cc(ccc2[C@H]1N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)C(F)(F)F |r|
Show InChI InChI=1S/C30H40F3N5O2/c1-6-40-25-16-22-15-23(30(31,32)33)7-8-24(22)27(25)38-14-13-37(17-19(38)2)29(5)9-11-36(12-10-29)28(39)26-20(3)34-18-35-21(26)4/h7-8,15,18-19,25,27H,6,9-14,16-17H2,1-5H3/t19-,25+,27+/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 assessed as inhibition of receptor internalization


ACS Med Chem Lett 1: 483-487 (2010)


Article DOI: 10.1021/ml1001536
BindingDB Entry DOI: 10.7270/Q2SQ90PC
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50163668
PNG
(CHEMBL3793242)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(OC1C2)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCc2ccccc2C1 |r|
Show InChI InChI=1/C35H47BN2O4/c1-22(2)17-31(36-41-30-21-27-20-29(34(27,3)4)35(30,5)42-36)38-33(40)28(18-23-11-7-6-8-12-23)37-32(39)26-16-15-24-13-9-10-14-25(24)19-26/h6-14,22,26-31H,15-21H2,1-5H3,(H,37,39)(H,38,40)/t26?,27-,28-,29-,30?,31-,35-/s2
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Nanjing Forestry University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by subs...


Bioorg Med Chem 24: 2576-88 (2016)


BindingDB Entry DOI: 10.7270/Q2P84DSC
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50160868
PNG
(CHEMBL499504)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2CCCCc12)B(O)O |r|
Show InChI InChI=1/C25H33BN2O4/c1-17(2)15-23(26(31)32)28-25(30)22(16-18-9-4-3-5-10-18)27-24(29)21-14-8-12-19-11-6-7-13-20(19)21/h3-5,8-10,12,14,17,22-23,31-32H,6-7,11,13,15-16H2,1-2H3,(H,27,29)(H,28,30)/t22-,23-/s2
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n/an/a 1.60n/an/an/an/an/an/a



Nanjing Forestry University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by subs...


Bioorg Med Chem 24: 2576-88 (2016)


BindingDB Entry DOI: 10.7270/Q2P84DSC
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50160868
PNG
(CHEMBL499504)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2CCCCc12)B(O)O |r|
Show InChI InChI=1/C25H33BN2O4/c1-17(2)15-23(26(31)32)28-25(30)22(16-18-9-4-3-5-10-18)27-24(29)21-14-8-12-19-11-6-7-13-20(19)21/h3-5,8-10,12,14,17,22-23,31-32H,6-7,11,13,15-16H2,1-2H3,(H,27,29)(H,28,30)/t22-,23-/s2
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n/an/a 1.60n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin like activity of human erythrocyte-derived 20S proteasome preincubated for 10 mins using Suc-LLVY-AMC as substrate after 6...


Bioorg Med Chem Lett 26: 1958-62 (2016)


BindingDB Entry DOI: 10.7270/Q2GT5Q2Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50382942
PNG
(CHEMBL2029423)
Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccc(cn1)-c1nccs1 |r,wU:4.7,wD:8.8,1.0,(-4.43,-4.47,;-3.09,-5.24,;-1.76,-6,;-.43,-5.24,;-.43,-3.7,;-1.76,-2.92,;-3.09,-3.7,;.91,-2.94,;2.24,-3.71,;2.26,-5.24,;3.73,-5.7,;4.62,-4.44,;3.7,-3.21,;5.95,-3.67,;5.94,-2.13,;7.29,-4.43,;8.61,-3.65,;9.95,-4.41,;9.96,-5.95,;11.28,-3.63,;11.26,-2.1,;12.58,-1.32,;13.93,-2.08,;13.94,-3.62,;12.62,-4.4,;15.28,-4.38,;15.29,-5.92,;16.61,-3.6,;16.53,-5.27,;-4.42,-6.01,;-5.75,-5.24,;-7.09,-6.01,;-7.08,-7.56,;-5.74,-8.32,;-4.41,-7.55,;-8.42,-8.33,;-9.83,-7.71,;-10.85,-8.86,;-10.08,-10.19,;-8.58,-9.87,)|
Show InChI InChI=1S/C28H30F3N5O3S/c29-28(30,31)20-3-1-2-18(14-20)25(38)34-16-24(37)36-12-8-22(17-36)35-21-6-9-27(39,10-7-21)23-5-4-19(15-33-23)26-32-11-13-40-26/h1-5,11,13-15,21-22,35,39H,6-10,12,16-17H2,(H,34,38)/t21-,22-,27-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at CCR2 receptor in human PBMC assessed as inhibition of MCP1-mediated leukocyte chemotaxis after 30 mins by microscopy


ACS Med Chem Lett 2: 913-918 (2011)


Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50331723
PNG
(CHEMBL1290637 | N-(2-oxo-2-((3S,4S)-1-(cis-4-pheny...)
Show SMILES CCCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)[C@H]1CC[C@H](CC1)c1ccccc1 |r,wU:4.3,26.27,29.34,wD:8.9,(2.69,-29.05,;2.84,-27.52,;1.59,-26.62,;1.75,-25.09,;.5,-24.19,;-.97,-24.67,;-1.87,-23.42,;-.97,-22.17,;.49,-22.65,;1.82,-21.88,;3.15,-22.65,;3.16,-24.19,;4.49,-21.88,;5.82,-22.65,;7.16,-21.88,;7.16,-20.34,;8.49,-22.65,;9.81,-21.88,;11.15,-22.65,;11.16,-24.2,;9.82,-24.96,;8.49,-24.2,;9.82,-26.5,;8.49,-27.28,;11.15,-27.28,;9.8,-28.04,;-3.41,-23.42,;-4.18,-24.76,;-5.72,-24.76,;-6.49,-23.42,;-5.72,-22.09,;-4.19,-22.09,;-8.02,-23.42,;-8.79,-22.08,;-10.33,-22.07,;-11.1,-23.41,;-10.33,-24.75,;-8.8,-24.75,)|
Show InChI InChI=1S/C29H36F3N3O3/c1-2-15-38-26-19-35(24-13-11-21(12-14-24)20-7-4-3-5-8-20)18-25(26)34-27(36)17-33-28(37)22-9-6-10-23(16-22)29(30,31)32/h3-10,16,21,24-26H,2,11-15,17-19H2,1H3,(H,33,37)(H,34,36)/t21-,24+,25-,26-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 assessed as inhibition of MCP1 induced chemotaxis after 30 mins


Bioorg Med Chem Lett 20: 7473-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.020
BindingDB Entry DOI: 10.7270/Q2TQ61S9
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM125902
PNG
(US8765727, 5)
Show SMILES Clc1cnc2Nc3cccc(CCCOc4cccc(CNc1n2)c4)c3
Show InChI InChI=1S/C20H19ClN4O/c21-18-13-23-20-24-16-7-1-4-14(10-16)6-3-9-26-17-8-2-5-15(11-17)12-22-19(18)25-20/h1-2,4-5,7-8,10-11,13H,3,6,9,12H2,(H2,22,23,24,25)
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n/an/a 1.90n/an/an/an/a7.825



Incyte Corporation

US Patent


Assay Description
One or more compounds herein were tested for inhibitory activity of JAK targets according to the following in vitro assay described in Park et al., A...


US Patent US8765727 (2014)


BindingDB Entry DOI: 10.7270/Q2FQ9V87
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50163555
PNG
(CHEMBL606394)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(OC1C2)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1 |r|
Show InChI InChI=1/C29H39BN4O4/c1-18(2)13-25(30-37-24-16-20-15-23(28(20,3)4)29(24,5)38-30)34-26(35)21(14-19-9-7-6-8-10-19)33-27(36)22-17-31-11-12-32-22/h6-12,17-18,20-21,23-25H,13-16H2,1-5H3,(H,33,36)(H,34,35)/t20-,21-,23-,24?,25-,29-/s2
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n/an/a 1.90n/an/an/an/an/an/a



Nanjing Forestry University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by subs...


Bioorg Med Chem 24: 2576-88 (2016)


BindingDB Entry DOI: 10.7270/Q2P84DSC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Mus musculus)
BDBM50331722
PNG
(CHEMBL1290636 | N-(2-((3S,4S)-4-ethoxy-1-(cis-4-ph...)
Show SMILES CCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)[C@H]1CC[C@H](CC1)c1ccccc1 |r,wU:3.2,25.26,28.33,wD:7.8,(24.27,-20.7,;23.02,-19.81,;23.17,-18.27,;21.92,-17.37,;20.46,-17.85,;19.55,-16.6,;20.45,-15.36,;21.91,-15.83,;23.25,-15.06,;24.58,-15.83,;24.58,-17.38,;25.92,-15.06,;27.26,-15.83,;28.59,-15.06,;28.59,-13.52,;29.93,-15.83,;31.25,-15.06,;32.59,-15.83,;32.59,-17.38,;31.25,-18.15,;29.93,-17.38,;31.25,-19.69,;29.93,-20.46,;32.59,-20.46,;31.24,-21.22,;18.01,-16.6,;17.24,-17.94,;15.69,-17.94,;14.93,-16.6,;15.7,-15.27,;17.23,-15.28,;13.39,-16.6,;12.62,-15.26,;11.08,-15.26,;10.31,-16.59,;11.08,-17.93,;12.62,-17.93,)|
Show InChI InChI=1S/C28H34F3N3O3/c1-2-37-25-18-34(23-13-11-20(12-14-23)19-7-4-3-5-8-19)17-24(25)33-26(35)16-32-27(36)21-9-6-10-22(15-21)28(29,30)31/h3-10,15,20,23-25H,2,11-14,16-18H2,1H3,(H,32,36)(H,33,35)/t20-,23+,24-,25-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from mouse CCR2 after 30 mins by gamma counter


Bioorg Med Chem Lett 20: 7473-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.020
BindingDB Entry DOI: 10.7270/Q2TQ61S9
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50069989
PNG
((R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxa...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O |r|
Show InChI InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Nanjing Forestry University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by subs...


Bioorg Med Chem 24: 2576-88 (2016)


BindingDB Entry DOI: 10.7270/Q2P84DSC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50069989
PNG
((R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxa...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O |r|
Show InChI InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin like activity of human 20S proteasome using ZGlyGlyLeuAMC/SucLeuLeuValTyrAMC as substrate measured every minute for 25 min...


Bioorg Med Chem Lett 26: 1958-62 (2016)


BindingDB Entry DOI: 10.7270/Q2GT5Q2Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-C chemokine receptor type 2


(Mus musculus)
BDBM50331723
PNG
(CHEMBL1290637 | N-(2-oxo-2-((3S,4S)-1-(cis-4-pheny...)
Show SMILES CCCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)[C@H]1CC[C@H](CC1)c1ccccc1 |r,wU:4.3,26.27,29.34,wD:8.9,(2.69,-29.05,;2.84,-27.52,;1.59,-26.62,;1.75,-25.09,;.5,-24.19,;-.97,-24.67,;-1.87,-23.42,;-.97,-22.17,;.49,-22.65,;1.82,-21.88,;3.15,-22.65,;3.16,-24.19,;4.49,-21.88,;5.82,-22.65,;7.16,-21.88,;7.16,-20.34,;8.49,-22.65,;9.81,-21.88,;11.15,-22.65,;11.16,-24.2,;9.82,-24.96,;8.49,-24.2,;9.82,-26.5,;8.49,-27.28,;11.15,-27.28,;9.8,-28.04,;-3.41,-23.42,;-4.18,-24.76,;-5.72,-24.76,;-6.49,-23.42,;-5.72,-22.09,;-4.19,-22.09,;-8.02,-23.42,;-8.79,-22.08,;-10.33,-22.07,;-11.1,-23.41,;-10.33,-24.75,;-8.8,-24.75,)|
Show InChI InChI=1S/C29H36F3N3O3/c1-2-15-38-26-19-35(24-13-11-21(12-14-24)20-7-4-3-5-8-20)18-25(26)34-27(36)17-33-28(37)22-9-6-10-23(16-22)29(30,31)32/h3-10,16,21,24-26H,2,11-15,17-19H2,1H3,(H,33,37)(H,34,36)/t21-,24+,25-,26-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from mouse CCR2 after 30 mins by gamma counter


Bioorg Med Chem Lett 20: 7473-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.020
BindingDB Entry DOI: 10.7270/Q2TQ61S9
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50163561
PNG
(CHEMBL3792511)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(OC1C2)[C@H](CCCC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCc2ccccc12 |r|
Show InChI InChI=1/C35H47BN2O4/c1-5-6-19-31(36-41-30-22-25-21-29(34(25,2)3)35(30,4)42-36)38-33(40)28(20-23-13-8-7-9-14-23)37-32(39)27-18-12-16-24-15-10-11-17-26(24)27/h7-11,13-15,17,25,27-31H,5-6,12,16,18-22H2,1-4H3,(H,37,39)(H,38,40)/t25-,27-,28-,29-,30?,31-,35-/s2
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n/an/a 1.90n/an/an/an/an/an/a



Nanjing Forestry University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by subs...


Bioorg Med Chem 24: 2576-88 (2016)


BindingDB Entry DOI: 10.7270/Q2P84DSC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50382939
PNG
(CHEMBL2029568)
Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)C1CCN(CC1)c1cc(ccn1)C(F)(F)F)c1ccc(cn1)-c1ncccn1 |r,wU:4.7,wD:1.0,8.8,(-3.38,-21.11,;-2.05,-21.88,;-.72,-22.64,;.61,-21.88,;.61,-20.34,;-.72,-19.56,;-2.05,-20.34,;1.95,-19.57,;3.28,-20.35,;3.3,-21.88,;4.77,-22.34,;5.66,-21.08,;4.74,-19.85,;6.99,-20.3,;6.98,-18.76,;8.33,-21.06,;8.33,-22.6,;9.66,-23.36,;10.99,-22.58,;10.99,-21.04,;9.65,-20.27,;12.33,-23.35,;13.65,-22.57,;14.99,-23.33,;15,-24.87,;13.66,-25.65,;12.33,-24.88,;16.31,-22.55,;17.65,-23.31,;16.3,-21.01,;17.64,-21.76,;-3.38,-22.65,;-4.71,-21.88,;-6.04,-22.65,;-6.04,-24.19,;-4.7,-24.96,;-3.37,-24.19,;-7.37,-24.97,;-8.71,-24.21,;-10.04,-24.98,;-10.03,-26.52,;-8.69,-27.29,;-7.36,-26.51,)|
Show InChI InChI=1S/C31H36F3N7O2/c32-31(33,34)23-6-14-35-27(18-23)40-15-7-21(8-16-40)29(42)41-17-9-25(20-41)39-24-4-10-30(43,11-5-24)26-3-2-22(19-38-26)28-36-12-1-13-37-28/h1-3,6,12-14,18-19,21,24-25,39,43H,4-5,7-11,15-17,20H2/t24-,25-,30-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at CCR2 receptor in human PBMC assessed as inhibition of MCP1-mediated leukocyte chemotaxis after 30 mins by microscopy


ACS Med Chem Lett 2: 913-918 (2011)


Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Mus musculus)
BDBM50331727
PNG
(CHEMBL1289203 | N-(2-((3S,4S)-4-ethoxy-1-(cis-4-hy...)
Show SMILES CCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)[C@H]1CC[C@](O)(CC1)c1ccc(C)cc1 |r,wU:3.2,25.26,wD:7.8,28.30,(4.62,-48.68,;3.37,-47.78,;3.52,-46.25,;2.27,-45.35,;.81,-45.83,;-.1,-44.58,;.81,-43.34,;2.26,-43.81,;3.6,-43.04,;4.93,-43.81,;4.93,-45.35,;6.26,-43.04,;7.6,-43.81,;8.93,-43.04,;8.93,-41.5,;10.26,-43.81,;11.59,-43.04,;12.93,-43.81,;12.93,-45.36,;11.6,-46.13,;10.26,-45.36,;11.6,-47.67,;10.26,-48.44,;12.93,-48.44,;11.58,-49.2,;-1.64,-44.58,;-2.41,-45.92,;-3.95,-45.92,;-4.72,-44.58,;-5.13,-43.09,;-3.94,-43.25,;-2.41,-43.25,;-6.25,-44.58,;-7.02,-43.24,;-8.56,-43.24,;-9.33,-44.57,;-10.87,-44.57,;-8.56,-45.91,;-7.02,-45.91,)|
Show InChI InChI=1S/C29H36F3N3O4/c1-3-39-25-18-35(23-11-13-28(38,14-12-23)21-9-7-19(2)8-10-21)17-24(25)34-26(36)16-33-27(37)20-5-4-6-22(15-20)29(30,31)32/h4-10,15,23-25,38H,3,11-14,16-18H2,1-2H3,(H,33,37)(H,34,36)/t23-,24-,25-,28-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from mouse CCR2 after 30 mins by gamma counter


Bioorg Med Chem Lett 20: 7473-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.020
BindingDB Entry DOI: 10.7270/Q2TQ61S9
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50331727
PNG
(CHEMBL1289203 | N-(2-((3S,4S)-4-ethoxy-1-(cis-4-hy...)
Show SMILES CCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)[C@H]1CC[C@](O)(CC1)c1ccc(C)cc1 |r,wU:3.2,25.26,wD:7.8,28.30,(4.62,-48.68,;3.37,-47.78,;3.52,-46.25,;2.27,-45.35,;.81,-45.83,;-.1,-44.58,;.81,-43.34,;2.26,-43.81,;3.6,-43.04,;4.93,-43.81,;4.93,-45.35,;6.26,-43.04,;7.6,-43.81,;8.93,-43.04,;8.93,-41.5,;10.26,-43.81,;11.59,-43.04,;12.93,-43.81,;12.93,-45.36,;11.6,-46.13,;10.26,-45.36,;11.6,-47.67,;10.26,-48.44,;12.93,-48.44,;11.58,-49.2,;-1.64,-44.58,;-2.41,-45.92,;-3.95,-45.92,;-4.72,-44.58,;-5.13,-43.09,;-3.94,-43.25,;-2.41,-43.25,;-6.25,-44.58,;-7.02,-43.24,;-8.56,-43.24,;-9.33,-44.57,;-10.87,-44.57,;-8.56,-45.91,;-7.02,-45.91,)|
Show InChI InChI=1S/C29H36F3N3O4/c1-3-39-25-18-35(23-11-13-28(38,14-12-23)21-9-7-19(2)8-10-21)17-24(25)34-26(36)16-33-27(37)20-5-4-6-22(15-20)29(30,31)32/h4-10,15,23-25,38H,3,11-14,16-18H2,1-2H3,(H,33,37)(H,34,36)/t23-,24-,25-,28-/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counter


Bioorg Med Chem Lett 20: 7473-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.020
BindingDB Entry DOI: 10.7270/Q2TQ61S9
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50337608
PNG
(CHEMBL1683063 | cis-((1S,3R)-3-(3-ethyl-tetrahydro...)
Show SMILES CC[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C1)(C(C)C)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C27H40F3N3O2/c1-4-20-18-35-15-9-24(20)31-22-8-10-26(17-22,19(2)3)25(34)33-13-11-32(12-14-33)23-7-5-6-21(16-23)27(28,29)30/h5-7,16,19-20,22,24,31H,4,8-15,17-18H2,1-3H3/t20-,22-,24+,26+/m1/s1
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n/an/a 2.30n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins


Bioorg Med Chem Lett 21: 1442-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.015
BindingDB Entry DOI: 10.7270/Q22J6C4C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50331726
PNG
(CHEMBL1289083 | N-(2-((3S,4S)-4-ethoxy-1-(cis-4-hy...)
Show SMILES CCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)[C@H]1CC[C@](O)(CC1)c1ccccc1 |r,wU:3.2,25.26,wD:7.8,28.30,(29.02,-41.06,;27.77,-40.16,;27.93,-38.63,;26.68,-37.73,;25.22,-38.21,;24.31,-36.96,;25.21,-35.71,;26.67,-36.19,;28,-35.42,;29.34,-36.19,;29.34,-37.73,;30.67,-35.42,;32,-36.19,;33.34,-35.42,;33.34,-33.88,;34.67,-36.19,;36,-35.42,;37.33,-36.18,;37.34,-37.73,;36,-38.51,;34.67,-37.73,;36,-40.05,;34.67,-40.81,;37.34,-40.82,;35.99,-41.58,;22.77,-36.96,;22,-38.3,;20.46,-38.3,;19.69,-36.96,;19.28,-35.47,;20.46,-35.63,;22,-35.63,;18.15,-36.96,;17.39,-35.62,;15.85,-35.61,;15.07,-36.95,;15.85,-38.29,;17.39,-38.29,)|
Show InChI InChI=1S/C28H34F3N3O4/c1-2-38-24-18-34(22-11-13-27(37,14-12-22)20-8-4-3-5-9-20)17-23(24)33-25(35)16-32-26(36)19-7-6-10-21(15-19)28(29,30)31/h3-10,15,22-24,37H,2,11-14,16-18H2,1H3,(H,32,36)(H,33,35)/t22-,23-,24-,27-/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counter


Bioorg Med Chem Lett 20: 7473-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.020
BindingDB Entry DOI: 10.7270/Q2TQ61S9
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50163703
PNG
(CHEMBL3792573)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(OC1C2)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O |r|
Show InChI InChI=1/C26H39BN2O4/c1-16(2)12-23(27-32-22-15-19-14-21(25(19,4)5)26(22,6)33-27)29-24(31)20(28-17(3)30)13-18-10-8-7-9-11-18/h7-11,16,19-23H,12-15H2,1-6H3,(H,28,30)(H,29,31)/t19-,20-,21-,22?,23-,26-/s2
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Nanjing Forestry University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by subs...


Bioorg Med Chem 24: 2576-88 (2016)


BindingDB Entry DOI: 10.7270/Q2P84DSC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50363952
PNG
(CHEMBL1951777)
Show SMILES Cc1ccc(cn1)[C@]1(O)CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F |r,wU:11.15,wD:17.21,7.8,(-9.17,-25.25,;-7.63,-25.22,;-6.89,-23.87,;-5.35,-23.83,;-4.55,-25.15,;-5.29,-26.51,;-6.84,-26.54,;-3.01,-25.11,;-3.79,-23.77,;-2.2,-26.43,;-.67,-26.4,;.08,-25.05,;-.72,-23.73,;-2.27,-23.76,;1.62,-25.02,;2.54,-26.24,;3.99,-25.74,;3.96,-24.2,;2.49,-23.75,;5.29,-23.41,;6.63,-24.17,;6.65,-25.71,;7.96,-23.38,;9.3,-24.13,;10.62,-23.35,;10.6,-21.81,;11.97,-24.1,;11.98,-25.64,;13.32,-26.39,;14.64,-25.6,;14.62,-24.06,;13.28,-23.31,;15.94,-23.27,;17.29,-24.01,;15.92,-21.73,;17.27,-22.49,)|
Show InChI InChI=1S/C26H31F3N4O3/c1-17-5-6-20(14-30-17)25(36)10-7-22(8-11-25)33-12-9-21(16-33)32-23(34)15-31-24(35)18-3-2-4-19(13-18)26(27,28)29/h2-6,13-14,21-22,36H,7-12,15-16H2,1H3,(H,31,35)(H,32,34)/t21-,22-,25-/m1/s1
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n/an/a 2.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from CCR2 in human PBMC after 30 mins by gamma counter


ACS Med Chem Lett 2: 450-454 (2011)


Article DOI: 10.1021/ml200030q
BindingDB Entry DOI: 10.7270/Q2WD4116
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM125902
PNG
(US8765727, 5)
Show SMILES Clc1cnc2Nc3cccc(CCCOc4cccc(CNc1n2)c4)c3
Show InChI InChI=1S/C20H19ClN4O/c21-18-13-23-20-24-16-7-1-4-14(10-16)6-3-9-26-17-8-2-5-15(11-17)12-22-19(18)25-20/h1-2,4-5,7-8,10-11,13H,3,6,9,12H2,(H2,22,23,24,25)
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US Patent
n/an/a 2.40n/an/an/an/a7.825



Incyte Corporation

US Patent


Assay Description
One or more compounds herein were tested for inhibitory activity of JAK targets according to the following in vitro assay described in Park et al., A...


US Patent US8765727 (2014)


BindingDB Entry DOI: 10.7270/Q2FQ9V87
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50337604
PNG
(CHEMBL1683059 | Cis-((1S,3R)-1-isopropyl-3-(3-meth...)
Show SMILES CC(C)[C@@]1(CC[C@H](C1)N[C@H]1CCOC[C@H]1C)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C26H38F3N3O2/c1-18(2)25(9-7-21(16-25)30-23-8-14-34-17-19(23)3)24(33)32-12-10-31(11-13-32)22-6-4-5-20(15-22)26(27,28)29/h4-6,15,18-19,21,23,30H,7-14,16-17H2,1-3H3/t19-,21-,23+,25+/m1/s1
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n/an/a 2.5n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins


Bioorg Med Chem Lett 21: 1442-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.015
BindingDB Entry DOI: 10.7270/Q22J6C4C
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50163693
PNG
(CHEMBL3793093)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(OC1C2)[C@H](CC(C)C)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1ccc2ccccc2c1 |r|
Show InChI InChI=1/C39H45BN2O4/c1-24(2)19-35(40-45-34-23-30-22-33(38(30,3)4)39(34,5)46-40)42-37(44)32(21-28-15-10-14-26-12-8-9-16-31(26)28)41-36(43)29-18-17-25-11-6-7-13-27(25)20-29/h6-18,20,24,30,32-35H,19,21-23H2,1-5H3,(H,41,43)(H,42,44)/t30-,32-,33-,34?,35-,39-/s2
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Nanjing Forestry University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by subs...


Bioorg Med Chem 24: 2576-88 (2016)


BindingDB Entry DOI: 10.7270/Q2P84DSC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50363953
PNG
(CHEMBL1951778 | CHEMBL1963131)
Show SMILES COc1ccc(cn1)[C@]1(O)CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F |r,wU:12.16,wD:18.22,8.9,(-10.53,-32.06,;-9.74,-33.38,;-8.2,-33.35,;-7.45,-32,;-5.92,-31.97,;-5.12,-33.28,;-5.86,-34.64,;-7.4,-34.67,;-3.58,-33.25,;-4.36,-31.9,;-2.77,-34.56,;-1.24,-34.53,;-.49,-33.18,;-1.29,-31.87,;-2.83,-31.89,;1.05,-33.15,;1.97,-34.38,;3.43,-33.87,;3.4,-32.33,;1.92,-31.89,;4.72,-31.55,;6.06,-32.3,;6.08,-33.84,;7.39,-31.51,;8.73,-32.27,;10.05,-31.48,;10.04,-29.94,;11.4,-32.23,;11.41,-33.77,;12.75,-34.53,;14.08,-33.74,;14.05,-32.19,;12.71,-31.45,;15.37,-31.4,;16.72,-32.15,;15.35,-29.86,;16.7,-30.62,)|
Show InChI InChI=1S/C26H31F3N4O4/c1-37-23-6-5-19(14-30-23)25(36)10-7-21(8-11-25)33-12-9-20(16-33)32-22(34)15-31-24(35)17-3-2-4-18(13-17)26(27,28)29/h2-6,13-14,20-21,36H,7-12,15-16H2,1H3,(H,31,35)(H,32,34)/t20-,21-,25-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human CCR2-mediated Erk phosphorylation


ACS Med Chem Lett 2: 450-454 (2011)


Article DOI: 10.1021/ml200030q
BindingDB Entry DOI: 10.7270/Q2WD4116
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50382933
PNG
(CHEMBL2029419)
Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccc(cn1)-c1ccncc1 |r,wU:4.7,wD:8.8,1.0,(-3.3,-44.06,;-1.96,-44.83,;-.63,-45.59,;.7,-44.83,;.7,-43.29,;-.63,-42.51,;-1.96,-43.29,;2.03,-42.53,;3.37,-43.3,;3.38,-44.83,;4.85,-45.29,;5.75,-44.03,;4.82,-42.8,;7.07,-43.25,;7.06,-41.71,;8.41,-44.01,;9.74,-43.23,;11.08,-44,;11.09,-45.54,;12.41,-43.22,;12.39,-41.69,;13.71,-40.9,;15.06,-41.66,;15.07,-43.21,;13.74,-43.98,;16.41,-43.97,;16.42,-45.51,;17.74,-43.19,;17.65,-44.86,;-3.29,-45.6,;-4.63,-44.83,;-5.96,-45.6,;-5.96,-47.14,;-4.61,-47.91,;-3.29,-47.14,;-7.29,-47.92,;-8.62,-47.16,;-9.95,-47.93,;-9.95,-49.47,;-8.6,-50.24,;-7.28,-49.46,)|
Show InChI InChI=1S/C30H32F3N5O3/c31-30(32,33)23-3-1-2-21(16-23)28(40)36-18-27(39)38-15-10-25(19-38)37-24-6-11-29(41,12-7-24)26-5-4-22(17-35-26)20-8-13-34-14-9-20/h1-5,8-9,13-14,16-17,24-25,37,41H,6-7,10-12,15,18-19H2,(H,36,40)/t24-,25-,29-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at CCR2 receptor in human PBMC assessed as inhibition of MCP1-mediated leukocyte chemotaxis after 30 mins by microscopy


ACS Med Chem Lett 2: 913-918 (2011)


Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50363944
PNG
(CHEMBL1951769)
Show SMILES O[C@]1(CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1cccnc1 |r,wU:4.7,wD:10.13,1.0,(-5.98,-12.63,;-5.2,-13.97,;-4.4,-15.29,;-2.86,-15.26,;-2.12,-13.91,;-2.92,-12.59,;-4.46,-12.62,;-.58,-13.88,;.35,-15.1,;1.8,-14.6,;1.77,-13.06,;.3,-12.61,;3.09,-12.27,;4.44,-13.03,;4.46,-14.57,;5.76,-12.24,;7.1,-12.99,;8.43,-12.21,;8.41,-10.67,;9.77,-12.96,;9.78,-14.5,;11.12,-15.25,;12.45,-14.47,;12.43,-12.92,;11.08,-12.17,;13.75,-12.13,;15.09,-12.88,;13.72,-10.59,;15.07,-11.35,;-6.74,-14.01,;-7.54,-12.7,;-9.08,-12.73,;-9.83,-14.08,;-9.03,-15.4,;-7.49,-15.37,)|
Show InChI InChI=1S/C25H29F3N4O3/c26-25(27,28)18-4-1-3-17(13-18)23(34)30-15-22(33)31-20-8-12-32(16-20)21-6-9-24(35,10-7-21)19-5-2-11-29-14-19/h1-5,11,13-14,20-21,35H,6-10,12,15-16H2,(H,30,34)(H,31,33)/t20-,21-,24-/m1/s1
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n/an/a 2.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from CCR2 in human PBMC after 30 mins by gamma counter


ACS Med Chem Lett 2: 450-454 (2011)


Article DOI: 10.1021/ml200030q
BindingDB Entry DOI: 10.7270/Q2WD4116
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50363954
PNG
(CHEMBL1951779)
Show SMILES CCOc1ccc(cn1)[C@]1(O)CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F |r,wU:13.17,wD:19.23,9.10,(-12.06,-40.23,;-10.52,-40.2,;-9.72,-41.52,;-8.18,-41.49,;-7.44,-40.14,;-5.9,-40.1,;-5.1,-41.42,;-5.85,-42.78,;-7.39,-42.81,;-3.56,-41.38,;-4.34,-40.04,;-2.75,-42.7,;-1.22,-42.67,;-.48,-41.32,;-1.27,-40,;-2.82,-40.03,;1.06,-41.29,;1.99,-42.51,;3.44,-42.01,;3.41,-40.47,;1.94,-40.02,;4.74,-39.68,;6.08,-40.44,;6.1,-41.98,;7.4,-39.65,;8.75,-40.4,;10.07,-39.62,;10.05,-38.08,;11.41,-40.37,;11.42,-41.91,;12.77,-42.66,;14.09,-41.88,;14.07,-40.33,;12.72,-39.58,;15.39,-39.54,;16.73,-40.28,;15.36,-38,;16.71,-38.76,)|
Show InChI InChI=1S/C27H33F3N4O4/c1-2-38-24-7-6-20(15-31-24)26(37)11-8-22(9-12-26)34-13-10-21(17-34)33-23(35)16-32-25(36)18-4-3-5-19(14-18)27(28,29)30/h3-7,14-15,21-22,37H,2,8-13,16-17H2,1H3,(H,32,36)(H,33,35)/t21-,22-,26-/m1/s1
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n/an/a 2.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis after 30 mins


ACS Med Chem Lett 2: 450-454 (2011)


Article DOI: 10.1021/ml200030q
BindingDB Entry DOI: 10.7270/Q2WD4116
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50163704
PNG
(CHEMBL3793863)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(OC1C2)[C@H](Cc1ccc(C)cc1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O |r|
Show InChI InChI=1/C30H39BN2O4/c1-19-11-13-22(14-12-19)16-27(31-36-26-18-23-17-25(29(23,3)4)30(26,5)37-31)33-28(35)24(32-20(2)34)15-21-9-7-6-8-10-21/h6-14,23-27H,15-18H2,1-5H3,(H,32,34)(H,33,35)/t23-,24-,25-,26?,27-,30-/s2
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Nanjing Forestry University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by subs...


Bioorg Med Chem 24: 2576-88 (2016)


BindingDB Entry DOI: 10.7270/Q2P84DSC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Mus musculus)
BDBM50337619
PNG
(((1S,3R)-1-isopropyl-3-((3S,4S)-3-methoxytetrahydr...)
Show SMILES CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C1)(C(C)C)C(=O)N1CCN(CC1)c1cc(ccn1)C(F)(F)F |r|
Show InChI InChI=1S/C25H37F3N4O3/c1-17(2)24(7-4-19(15-24)30-20-6-13-35-16-21(20)34-3)23(33)32-11-9-31(10-12-32)22-14-18(5-8-29-22)25(26,27)28/h5,8,14,17,19-21,30H,4,6-7,9-13,15-16H2,1-3H3/t19-,20+,21-,24+/m1/s1
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n/an/a 2.80n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Binding affinity to mouse CCR2


Bioorg Med Chem Lett 21: 1442-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.015
BindingDB Entry DOI: 10.7270/Q22J6C4C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Rattus norvegicus)
BDBM50382932
PNG
(CHEMBL2029422)
Show SMILES O[C@]1(CC[C@@H](CC1)N[C@H]1CCN(C1)C(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccc(cn1)-c1ncccn1 |r,wU:4.7,wD:8.8,1.0,(25.05,5.32,;26.39,4.55,;27.72,3.79,;29.05,4.55,;29.05,6.09,;27.72,6.87,;26.39,6.09,;30.38,6.86,;31.72,6.08,;31.73,4.55,;33.2,4.09,;34.1,5.35,;33.17,6.58,;35.42,6.13,;35.41,7.67,;36.76,5.37,;38.09,6.15,;39.43,5.39,;39.44,3.85,;40.76,6.17,;40.74,7.71,;42.06,8.48,;43.41,7.73,;43.42,6.18,;42.09,5.4,;44.76,5.41,;44.77,3.87,;46.09,6.19,;46,4.52,;25.06,3.78,;23.72,4.55,;22.39,3.78,;22.39,2.24,;23.74,1.47,;25.06,2.24,;21.06,1.46,;19.73,2.22,;18.4,1.45,;18.4,-.09,;19.75,-.86,;21.07,-.08,)|
Show InChI InChI=1S/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40)/t22-,23-,28-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity at rat CCR2


ACS Med Chem Lett 2: 913-918 (2011)


Article DOI: 10.1021/ml200199c
BindingDB Entry DOI: 10.7270/Q29024TK
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Rattus norvegicus)
BDBM50337619
PNG
(((1S,3R)-1-isopropyl-3-((3S,4S)-3-methoxytetrahydr...)
Show SMILES CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C1)(C(C)C)C(=O)N1CCN(CC1)c1cc(ccn1)C(F)(F)F |r|
Show InChI InChI=1S/C25H37F3N4O3/c1-17(2)24(7-4-19(15-24)30-20-6-13-35-16-21(20)34-3)23(33)32-11-9-31(10-12-32)22-14-18(5-8-29-22)25(26,27)28/h5,8,14,17,19-21,30H,4,6-7,9-13,15-16H2,1-3H3/t19-,20+,21-,24+/m1/s1
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Incyte Corporation

Curated by ChEMBL


Assay Description
Binding affinity to rat CCR2


Bioorg Med Chem Lett 21: 1442-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.015
BindingDB Entry DOI: 10.7270/Q22J6C4C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50331723
PNG
(CHEMBL1290637 | N-(2-oxo-2-((3S,4S)-1-(cis-4-pheny...)
Show SMILES CCCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)[C@H]1CC[C@H](CC1)c1ccccc1 |r,wU:4.3,26.27,29.34,wD:8.9,(2.69,-29.05,;2.84,-27.52,;1.59,-26.62,;1.75,-25.09,;.5,-24.19,;-.97,-24.67,;-1.87,-23.42,;-.97,-22.17,;.49,-22.65,;1.82,-21.88,;3.15,-22.65,;3.16,-24.19,;4.49,-21.88,;5.82,-22.65,;7.16,-21.88,;7.16,-20.34,;8.49,-22.65,;9.81,-21.88,;11.15,-22.65,;11.16,-24.2,;9.82,-24.96,;8.49,-24.2,;9.82,-26.5,;8.49,-27.28,;11.15,-27.28,;9.8,-28.04,;-3.41,-23.42,;-4.18,-24.76,;-5.72,-24.76,;-6.49,-23.42,;-5.72,-22.09,;-4.19,-22.09,;-8.02,-23.42,;-8.79,-22.08,;-10.33,-22.07,;-11.1,-23.41,;-10.33,-24.75,;-8.8,-24.75,)|
Show InChI InChI=1S/C29H36F3N3O3/c1-2-15-38-26-19-35(24-13-11-21(12-14-24)20-7-4-3-5-8-20)18-25(26)34-27(36)17-33-28(37)22-9-6-10-23(16-22)29(30,31)32/h3-10,16,21,24-26H,2,11-15,17-19H2,1H3,(H,33,37)(H,34,36)/t21-,24+,25-,26-/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counter


Bioorg Med Chem Lett 20: 7473-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.020
BindingDB Entry DOI: 10.7270/Q2TQ61S9
More data for this
Ligand-Target Pair
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