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Compile Data Set for Download or QSAR

Found 403 hits with Last Name = 'diamond' and Initial = 's'   
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
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50241203
PNG
(CHEMBL414357 | HGEGTFTSDLSKQMEEEAVRLFIEWLKNGGPSSGS...)
Show SMILES [H][C@](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@@]1([H])C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@@]1([H])C(=O)N1CCC[C@@]1([H])C(=O)N1CCC[C@@]1([H])C(=O)N[C@@H](CO)C(N)=O |r|
Show InChI InChI=1S/C184H282N50O60S/c1-16-94(10)147(178(289)213-114(52-58-144(257)258)163(274)218-121(73-101-77-195-105-39-24-23-38-103(101)105)168(279)215-116(68-90(2)3)165(276)205-107(41-26-28-61-186)158(269)219-122(75-134(189)243)154(265)198-79-135(244)196-83-139(248)231-63-30-43-129(231)175(286)225-127(87-238)174(285)223-125(85-236)155(266)200-80-136(245)202-96(12)181(292)233-65-32-45-131(233)183(294)234-66-33-46-132(234)182(293)232-64-31-44-130(232)176(287)222-124(84-235)150(190)261)229-170(281)119(71-99-34-19-17-20-35-99)217-166(277)117(69-91(4)5)214-159(270)108(42-29-62-194-184(191)192)212-177(288)146(93(8)9)228-151(262)95(11)203-156(267)111(49-55-141(251)252)208-161(272)112(50-56-142(253)254)209-162(273)113(51-57-143(255)256)210-164(275)115(59-67-295-15)211-160(271)110(47-53-133(188)242)207-157(268)106(40-25-27-60-185)206-172(283)126(86-237)224-167(278)118(70-92(6)7)216-169(280)123(76-145(259)260)220-173(284)128(88-239)226-180(291)149(98(14)241)230-171(282)120(72-100-36-21-18-22-37-100)221-179(290)148(97(13)240)227-138(247)82-199-153(264)109(48-54-140(249)250)204-137(246)81-197-152(263)104(187)74-102-78-193-89-201-102/h17-24,34-39,77-78,89-98,104,106-132,146-149,195,235-241H,16,25-33,40-76,79-88,185-187H2,1-15H3,(H2,188,242)(H2,189,243)(H2,190,261)(H,193,201)(H,196,244)(H,197,263)(H,198,265)(H,199,264)(H,200,266)(H,202,245)(H,203,267)(H,204,246)(H,205,276)(H,206,283)(H,207,268)(H,208,272)(H,209,273)(H,210,275)(H,211,271)(H,212,288)(H,213,289)(H,214,270)(H,215,279)(H,216,280)(H,217,277)(H,218,274)(H,219,269)(H,220,284)(H,221,290)(H,222,287)(H,223,285)(H,224,278)(H,225,286)(H,226,291)(H,227,247)(H,228,262)(H,229,281)(H,230,282)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H4,191,192,194)/t94-,95-,96-,97+,98+,104-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,146-,147-,148-,149-/m0/s1
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n/an/a 0.660n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]GLP1 from human GLP1R expressed in CHOK1 cells


J Med Chem 51: 2758-65 (2008)


Article DOI: 10.1021/jm701522b
BindingDB Entry DOI: 10.7270/Q2736QPR
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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n/an/a 1n/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))
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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n/an/a 1n/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
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50261508
PNG
(CHEMBL525934 | [Gly8,Glu22]GLP-1(7,37)-NH2)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O |r|
Show InChI InChI=1S/C153H230N40O49/c1-16-78(10)123(150(240)170-81(13)128(218)179-106(61-87-64-162-92-35-24-23-34-90(87)92)140(230)181-102(57-75(4)5)141(231)190-121(76(6)7)148(238)178-94(36-25-27-53-154)131(221)164-67-113(202)171-93(38-29-55-161-153(158)159)130(220)166-69-120(214)215)192-142(232)104(58-84-30-19-17-20-31-84)182-137(227)100(47-52-118(210)211)175-134(224)95(37-26-28-54-155)173-127(217)80(12)168-126(216)79(11)169-133(223)97(43-48-111(157)200)174-135(225)98(45-50-116(206)207)176-136(226)99(46-51-117(208)209)177-138(228)101(56-74(2)3)180-139(229)103(60-86-39-41-89(199)42-40-86)183-145(235)108(70-194)186-147(237)110(72-196)187-149(239)122(77(8)9)191-144(234)107(63-119(212)213)184-146(236)109(71-195)188-152(242)125(83(15)198)193-143(233)105(59-85-32-21-18-22-33-85)185-151(241)124(82(14)197)189-114(203)68-165-132(222)96(44-49-115(204)205)172-112(201)66-163-129(219)91(156)62-88-65-160-73-167-88/h17-24,30-35,39-42,64-65,73-83,91,93-110,121-125,162,194-199H,16,25-29,36-38,43-63,66-72,154-156H2,1-15H3,(H2,157,200)(H,160,167)(H,163,219)(H,164,221)(H,165,222)(H,166,220)(H,168,216)(H,169,223)(H,170,240)(H,171,202)(H,172,201)(H,173,217)(H,174,225)(H,175,224)(H,176,226)(H,177,228)(H,178,238)(H,179,218)(H,180,229)(H,181,230)(H,182,227)(H,183,235)(H,184,236)(H,185,241)(H,186,237)(H,187,239)(H,188,242)(H,189,203)(H,190,231)(H,191,234)(H,192,232)(H,193,233)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H,212,213)(H,214,215)(H4,158,159,161)/t78-,79-,80-,81-,82+,83+,91-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,121-,122-,123-,124-,125-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]GLP1 from human GLP1R expressed in CHOK1 cells


J Med Chem 51: 2758-65 (2008)


Article DOI: 10.1021/jm701522b
BindingDB Entry DOI: 10.7270/Q2736QPR
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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n/an/a 1.10n/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
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
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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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
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
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50261506
PNG
(CHEMBL499930 | HAEGTFTSDVSSYLEGQAAKEFIAWLVKGRG-NH2)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O |r|
Show InChI InChI=1S/C151H229N41O46/c1-17-77(10)121(148(236)170-81(14)127(215)178-105(60-87-63-161-92-36-25-24-35-90(87)92)138(226)180-101(56-74(4)5)139(227)189-119(75(6)7)146(234)177-94(37-26-28-52-152)130(218)163-66-112(201)171-93(39-30-54-160-151(157)158)129(217)162-65-111(156)200)191-140(228)103(57-84-31-20-18-21-32-84)181-135(223)99(47-51-117(208)209)176-134(222)95(38-27-29-53-153)173-125(213)79(12)167-124(212)78(11)169-133(221)98(44-48-110(155)199)172-113(202)67-164-132(220)97(46-50-116(206)207)175-136(224)100(55-73(2)3)179-137(225)102(59-86-40-42-89(198)43-41-86)182-143(231)107(69-193)185-145(233)109(71-195)186-147(235)120(76(8)9)190-142(230)106(62-118(210)211)183-144(232)108(70-194)187-150(238)123(83(16)197)192-141(229)104(58-85-33-22-19-23-34-85)184-149(237)122(82(15)196)188-114(203)68-165-131(219)96(45-49-115(204)205)174-126(214)80(13)168-128(216)91(154)61-88-64-159-72-166-88/h18-25,31-36,40-43,63-64,72-83,91,93-109,119-123,161,193-198H,17,26-30,37-39,44-62,65-71,152-154H2,1-16H3,(H2,155,199)(H2,156,200)(H,159,166)(H,162,217)(H,163,218)(H,164,220)(H,165,219)(H,167,212)(H,168,216)(H,169,221)(H,170,236)(H,171,201)(H,172,202)(H,173,213)(H,174,214)(H,175,224)(H,176,222)(H,177,234)(H,178,215)(H,179,225)(H,180,226)(H,181,223)(H,182,231)(H,183,232)(H,184,237)(H,185,233)(H,186,235)(H,187,238)(H,188,203)(H,189,227)(H,190,230)(H,191,228)(H,192,229)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H4,157,158,160)/t77-,78-,79-,80-,81-,82+,83+,91-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,119-,120-,121-,122-,123-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]GLP1 from human GLP1R expressed in CHOK1 cells


J Med Chem 51: 2758-65 (2008)


Article DOI: 10.1021/jm701522b
BindingDB Entry DOI: 10.7270/Q2736QPR
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
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50261516
PNG
(CHEMBL499133 | c[Glu23-Lys27][Gly8]GLP-1(7-37)-NH2)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O |r,wU:132.135,119.127,111.114,140.145,96.98,143.148,82.88,72.76,46.51,37.43,152.156,162.166,8.16,2.2,174.179,193.199,208.214,wD:100.110,90.94,78.80,66.70,54.64,29.30,19.19,4.4,179.183,201.207,221.227,157.161,(65.14,10.31,;63.81,11.08,;63.81,12.62,;65.14,13.39,;62.48,13.39,;61.15,12.62,;61.15,11.08,;62.48,10.31,;59.81,10.31,;58.49,11.08,;58.49,12.62,;59.83,13.39,;59.82,14.93,;58.5,15.69,;57.17,14.92,;57.16,13.38,;59.81,8.77,;58.49,8,;57.15,8.77,;58.49,6.46,;59.82,5.68,;61.15,6.45,;62.5,5.67,;63.82,6.44,;65.16,5.66,;53.9,-7.99,;54.14,-9.51,;52.6,-7.17,;51.24,-7.88,;49.92,-7.01,;48.55,-7.71,;48.55,-9.25,;49.88,-10.02,;47.21,-10.02,;45.89,-9.25,;44.55,-10.02,;44.55,-11.55,;43.22,-9.25,;43.22,-7.71,;41.89,-6.94,;41.89,-5.4,;43.22,-4.63,;40.56,-4.63,;41.89,-10.02,;41.89,-11.55,;43.22,-12.32,;40.56,-12.32,;39.22,-11.55,;39.22,-10.02,;37.9,-9.25,;40.56,-9.25,;40.56,-13.86,;39.22,-14.63,;37.9,-13.86,;39.22,-16.17,;40.56,-16.94,;41.89,-16.17,;41.88,-14.62,;43.22,-13.86,;44.55,-14.66,;45.89,-13.89,;44.54,-16.18,;43.21,-16.94,;37.9,-16.94,;37.9,-18.47,;39.22,-19.24,;36.56,-19.24,;36.56,-20.78,;37.9,-21.55,;35.22,-18.47,;33.9,-19.24,;33.9,-20.78,;32.56,-18.47,;32.56,-16.94,;33.9,-16.17,;31.23,-19.24,;29.9,-18.47,;29.9,-16.94,;28.57,-19.24,;27.23,-18.47,;25.91,-19.24,;25.91,-20.78,;24.57,-18.47,;24.57,-16.94,;25.91,-16.17,;27.23,-16.94,;25.91,-14.63,;23.24,-19.24,;21.91,-18.47,;21.91,-16.94,;20.57,-19.24,;20.57,-20.78,;21.91,-21.55,;19.24,-18.47,;17.91,-19.24,;17.91,-20.78,;16.58,-18.47,;15.24,-19.24,;13.92,-18.47,;13.92,-16.94,;12.58,-19.24,;12.58,-20.78,;13.92,-21.55,;15.23,-20.77,;16.56,-21.54,;16.56,-23.09,;15.23,-23.86,;13.9,-23.08,;11.25,-18.47,;9.92,-19.24,;9.92,-20.78,;8.59,-18.47,;7.25,-19.24,;5.92,-18.47,;5.92,-16.94,;4.59,-19.24,;3.26,-18.47,;1.93,-19.24,;1.93,-20.78,;.59,-18.47,;.59,-16.94,;1.93,-16.17,;1.93,-14.63,;.59,-13.86,;3.26,-13.86,;-.74,-19.24,;-2.07,-18.47,;-2.07,-16.94,;-3.4,-19.24,;-4.74,-18.47,;-6.06,-19.24,;-6.06,-20.78,;-7.4,-18.47,;-8.73,-19.24,;-7.4,-16.94,;-6.06,-16.17,;-5.9,-14.62,;-4.39,-14.31,;-3.63,-15.65,;-4.66,-16.79,;8.59,-16.94,;7.25,-16.17,;9.92,-16.17,;16.58,-16.94,;15.24,-16.17,;17.91,-16.17,;28.57,-20.78,;29.9,-21.55,;27.23,-21.55,;50.02,-5.5,;48.73,-4.65,;51.37,-4.81,;51.44,-3.26,;50.14,-2.43,;52.8,-2.58,;54.07,-3.41,;52.87,-1.04,;54.25,-.29,;55.61,-1.13,;54.3,1.22,;53.01,2.06,;55.65,1.92,;55.73,3.47,;54.43,4.3,;54.43,5.84,;53.1,6.61,;53.1,8.15,;51.77,8.92,;57.11,4.2,;55.77,4.97,;57.15,5.69,;62.48,14.92,;61.15,15.69,;63.81,15.69,;63.81,17.23,;62.48,18,;65.14,18,;66.48,17.23,;65.14,19.54,;66.48,20.31,;67.81,19.54,;69.1,20.38,;69.16,21.91,;70.64,22.33,;71.5,21.05,;73.02,20.83,;73.6,19.4,;72.64,18.18,;71.12,18.41,;70.55,19.83,;66.48,21.84,;65.14,22.61,;67.81,22.61,;67.81,24.15,;66.48,24.92,;66.48,26.46,;65.14,27.23,;67.81,27.23,;69.14,24.92,;69.14,26.46,;70.48,24.15,;71.8,24.92,;73.14,24.15,;74.47,24.92,;73.14,22.61,;71.8,26.46,;70.48,27.23,;73.14,27.23,;73.14,28.76,;71.8,29.53,;70.48,28.76,;69.14,29.53,;67.81,28.76,;66.48,29.53,;74.47,29.53,;74.47,31.07,;75.8,28.76,;77.13,29.53,;78.47,28.76,;78.47,27.23,;79.79,29.53,;81.13,28.76,;81.13,27.23,;82.47,26.46,;82.47,24.92,;83.79,24.15,;83.79,22.61,;82.47,21.84,;85.13,21.84,;82.47,29.53,;82.47,31.07,;83.79,28.76,;85.13,29.53,;86.46,28.76,;87.79,29.53,;86.46,27.23,)|
Show InChI InChI=1S/C151H229N41O44/c1-16-79(10)122(148(234)170-82(13)127(213)178-106(61-88-64-161-93-37-24-23-36-91(88)93)138(224)180-102(57-76(4)5)139(225)189-120(77(6)7)146(232)177-95(38-25-28-52-152)130(216)164-68-114(202)171-94(41-31-55-160-151(156)157)129(215)162-66-111(155)199)191-140(226)104(58-85-32-19-17-20-33-85)181-135(221)97-40-27-30-54-159-112(200)49-46-100(133(219)169-80(11)125(211)168-81(12)126(212)174-96(134(220)175-97)39-26-29-53-153)173-115(203)69-165-132(218)99(48-51-118(207)208)176-136(222)101(56-75(2)3)179-137(223)103(60-87-42-44-90(198)45-43-87)182-143(229)108(71-193)185-145(231)110(73-195)186-147(233)121(78(8)9)190-142(228)107(63-119(209)210)183-144(230)109(72-194)187-150(236)124(84(15)197)192-141(227)105(59-86-34-21-18-22-35-86)184-149(235)123(83(14)196)188-116(204)70-166-131(217)98(47-50-117(205)206)172-113(201)67-163-128(214)92(154)62-89-65-158-74-167-89/h17-24,32-37,42-45,64-65,74-84,92,94-110,120-124,161,193-198H,16,25-31,38-41,46-63,66-73,152-154H2,1-15H3,(H2,155,199)(H,158,167)(H,159,200)(H,162,215)(H,163,214)(H,164,216)(H,165,218)(H,166,217)(H,168,211)(H,169,219)(H,170,234)(H,171,202)(H,172,201)(H,173,203)(H,174,212)(H,175,220)(H,176,222)(H,177,232)(H,178,213)(H,179,223)(H,180,224)(H,181,221)(H,182,229)(H,183,230)(H,184,235)(H,185,231)(H,186,233)(H,187,236)(H,188,204)(H,189,225)(H,190,228)(H,191,226)(H,192,227)(H,205,206)(H,207,208)(H,209,210)(H4,156,157,160)/t79-,80-,81-,82-,83+,84+,92-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,120-,121-,122-,123-,124-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]GLP1 from human GLP1R expressed in CHOK1 cells


J Med Chem 51: 2758-65 (2008)


Article DOI: 10.1021/jm701522b
BindingDB Entry DOI: 10.7270/Q2736QPR
More data for this
Ligand-Target Pair
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
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
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
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50261515
PNG
(CHEMBL524907 | c[Glu22-Lys26][Gly8]GLP-1(7-37)-NH2)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc2cnc[nH]2)[C@H](C)O)[C@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O |r,wU:105.115,2.2,179.184,101.103,77.81,8.16,148.153,198.204,213.219,51.56,42.48,87.93,145.150,wD:116.119,157.161,166.170,171.175,28.28,137.140,124.132,38.39,83.85,19.25,4.4,71.75,184.188,95.99,206.212,59.69,226.232,(36.02,-5.89,;36,-7.43,;34.66,-8.18,;33.34,-7.4,;34.65,-9.73,;35.96,-10.53,;37.31,-9.78,;37.32,-8.24,;38.63,-10.56,;38.62,-12.1,;37.28,-12.86,;35.94,-12.06,;34.61,-12.85,;34.61,-14.39,;35.93,-15.16,;37.28,-14.39,;39.97,-9.8,;41.31,-10.56,;41.3,-12.1,;42.65,-9.81,;42.67,-8.26,;41.34,-7.48,;41.36,-5.94,;42.66,-5.2,;40.03,-5.16,;43.97,-10.61,;45.31,-9.86,;45.33,-8.32,;46.64,-10.64,;47.98,-9.89,;49.31,-10.67,;49.29,-12.21,;50.8,-12.58,;51.44,-14.68,;38.15,-23.47,;37.54,-24.94,;37.35,-22.04,;35.92,-21.5,;35.88,-19.78,;34.54,-19.01,;34.52,-20.55,;34.51,-22.09,;33.19,-19.77,;33.21,-18.23,;31.88,-17.45,;31.9,-15.9,;33.24,-15.15,;30.57,-15.12,;31.85,-20.52,;31.84,-22.06,;33.16,-22.85,;30.5,-22.82,;29.17,-22.04,;29.19,-20.5,;27.87,-19.72,;30.53,-19.74,;30.48,-24.36,;29.14,-25.12,;27.81,-24.33,;29.12,-26.66,;30.45,-27.44,;31.79,-26.68,;33.13,-27.47,;34.46,-26.72,;34.44,-25.14,;35.78,-24.39,;33.14,-24.4,;31.81,-25.16,;27.78,-27.41,;27.77,-28.95,;29.1,-29.74,;26.42,-29.71,;26.41,-31.25,;25.07,-32.02,;25.08,-28.95,;23.74,-29.71,;23.73,-31.25,;22.42,-28.93,;22.43,-27.38,;21.08,-26.62,;21.07,-29.68,;19.76,-28.87,;19.78,-27.33,;18.42,-29.63,;17.08,-28.87,;15.74,-29.62,;15.72,-31.17,;14.41,-28.84,;14.43,-27.3,;15.77,-26.54,;15.79,-25,;17.1,-27.33,;13.07,-29.6,;11.75,-28.82,;11.76,-27.28,;10.41,-29.58,;10.39,-31.12,;11.71,-31.9,;9.07,-28.81,;7.73,-29.56,;7.71,-31.1,;6.41,-28.78,;5.07,-29.53,;3.75,-28.74,;3.77,-27.19,;2.41,-29.49,;1.1,-28.71,;1.1,-27.17,;-.2,-26.42,;-.21,-24.86,;1.13,-24.11,;2.47,-24.89,;2.45,-26.43,;2.4,-31.03,;1.06,-31.79,;-.27,-31.01,;1.05,-33.33,;-.3,-34.09,;-.32,-35.63,;1.02,-36.41,;-1.64,-36.38,;-1.67,-37.92,;-3,-38.68,;-4.33,-37.9,;-3.02,-40.22,;-1.7,-41,;-.36,-40.25,;.97,-41.03,;2.27,-40.29,;.96,-42.57,;-4.37,-40.97,;-4.38,-42.52,;-3.05,-43.3,;-5.73,-43.27,;-5.74,-44.81,;-7.09,-45.56,;-8.41,-44.78,;-7.11,-47.11,;-8.44,-47.86,;-5.77,-47.89,;-4.43,-47.13,;-4.3,-45.6,;-2.73,-45.28,;-1.98,-46.61,;-3.02,-47.78,;2.36,-34.11,;2.35,-35.65,;3.71,-33.36,;6.43,-27.23,;7.76,-26.48,;5.09,-26.47,;18.41,-31.17,;17.06,-31.93,;19.73,-31.95,;37.22,-19.03,;37.23,-17.49,;38.54,-19.81,;39.89,-19.05,;41.36,-18.6,;42.14,-17.28,;43.68,-17.3,;43.62,-18.42,;44.46,-16.27,;39.9,-17.51,;38.45,-16.73,;40.08,-15.98,;41.55,-15.51,;40.22,-14.08,;42.6,-14.46,;42.61,-12.92,;43.92,-15.24,;45.27,-14.49,;46.59,-15.27,;45.28,-12.94,;43.95,-12.16,;46.62,-12.18,;33.31,-10.48,;33.29,-12.02,;31.97,-9.73,;30.63,-10.49,;30.62,-12.03,;29.31,-9.71,;29.32,-8.17,;27.96,-10.46,;26.65,-9.66,;26.66,-8.11,;25.33,-7.33,;23.85,-8.09,;22.82,-6.94,;23.6,-5.62,;23.12,-4.16,;24.15,-3.01,;25.65,-3.34,;26.13,-4.8,;25.1,-5.95,;25.3,-10.41,;25.28,-11.95,;23.97,-9.64,;22.62,-10.39,;22.61,-11.93,;21.27,-12.69,;21.26,-14.23,;19.94,-11.91,;21.3,-9.61,;19.95,-10.37,;21.3,-8.07,;19.98,-7.29,;19.99,-5.74,;18.67,-4.96,;21.34,-4.99,;18.64,-8.04,;18.62,-9.58,;17.31,-7.26,;15.97,-8.02,;15.95,-9.56,;17.28,-10.34,;17.27,-11.88,;18.59,-12.66,;18.57,-14.21,;14.64,-7.24,;13.3,-7.99,;14.65,-5.7,;13.33,-4.91,;13.34,-3.37,;14.68,-2.61,;12.01,-2.59,;12.03,-1.05,;13.37,-.3,;13.38,1.25,;14.72,2,;14.73,3.54,;16.07,4.29,;17.4,3.52,;16.09,5.83,;10.7,-.27,;9.36,-1.02,;10.71,1.27,;9.39,2.05,;9.4,3.59,;8.08,4.37,;10.74,4.35,)|
Show InChI InChI=1S/C153H229N41O47/c1-16-78(10)123(150(239)171-81(13)128(217)180-106(61-87-64-163-92-35-24-23-34-90(87)92)140(229)182-102(57-75(4)5)141(230)191-121(76(6)7)148(237)179-94(36-25-27-53-154)131(220)166-68-115(205)172-93(38-29-55-162-153(158)159)130(219)164-66-112(157)202)193-142(231)104(58-84-30-19-17-20-31-84)183-137(226)100(47-52-119(211)212)177-134(223)95-37-26-28-54-161-113(203)49-44-98(135(224)175-97(43-48-111(156)201)133(222)170-79(11)126(215)169-80(12)127(216)174-95)176-136(225)99(46-51-118(209)210)178-138(227)101(56-74(2)3)181-139(228)103(60-86-39-41-89(200)42-40-86)184-145(234)108(70-195)187-147(236)110(72-197)188-149(238)122(77(8)9)192-144(233)107(63-120(213)214)185-146(235)109(71-196)189-152(241)125(83(15)199)194-143(232)105(59-85-32-21-18-22-33-85)186-151(240)124(82(14)198)190-116(206)69-167-132(221)96(45-50-117(207)208)173-114(204)67-165-129(218)91(155)62-88-65-160-73-168-88/h17-24,30-35,39-42,64-65,73-83,91,93-110,121-125,163,195-200H,16,25-29,36-38,43-63,66-72,154-155H2,1-15H3,(H2,156,201)(H2,157,202)(H,160,168)(H,161,203)(H,164,219)(H,165,218)(H,166,220)(H,167,221)(H,169,215)(H,170,222)(H,171,239)(H,172,205)(H,173,204)(H,174,216)(H,175,224)(H,176,225)(H,177,223)(H,178,227)(H,179,237)(H,180,217)(H,181,228)(H,182,229)(H,183,226)(H,184,234)(H,185,235)(H,186,240)(H,187,236)(H,188,238)(H,189,241)(H,190,206)(H,191,230)(H,192,233)(H,193,231)(H,194,232)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H4,158,159,162)/t78-,79-,80-,81-,82-,83-,91-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,121-,122-,123-,124-,125-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]GLP1 from human GLP1R expressed in CHOK1 cells


J Med Chem 51: 2758-65 (2008)


Article DOI: 10.1021/jm701522b
BindingDB Entry DOI: 10.7270/Q2736QPR
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))
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
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))
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
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
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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n/an/a 2.60n/an/an/an/an/an/a



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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n/an/a 2.60n/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))
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
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50261519
PNG
(CHEMBL527077 | c[Glu22-Lys26][Gly8]GLP-1(7-37)-NH2)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc2cnc[nH]2)[C@H](C)O)[C@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O |r,wU:105.115,148.153,95.99,83.85,71.75,42.48,157.161,166.170,8.16,2.2,179.184,198.204,213.219,145.150,wD:137.140,124.132,116.119,101.103,87.93,77.81,59.69,51.56,38.39,171.175,28.28,19.25,4.4,184.188,206.212,226.232,(21.01,-.2,;19.67,-.94,;18.34,-.15,;18.36,1.39,;16.99,-.9,;16.96,-2.45,;18.28,-3.24,;19.63,-2.48,;18.26,-4.79,;16.92,-5.54,;15.58,-4.74,;15.62,-3.18,;14.3,-2.4,;12.95,-3.15,;12.93,-4.68,;14.24,-5.48,;19.57,-5.57,;19.55,-7.12,;18.21,-7.87,;20.87,-7.91,;22.22,-7.16,;22.24,-5.62,;23.59,-4.87,;24.92,-5.66,;23.62,-3.34,;20.84,-9.46,;22.16,-10.25,;23.51,-9.49,;22.14,-11.79,;23.41,-10.93,;24.8,-11.61,;26.07,-10.75,;25.96,-9.22,;32.17,-22.62,;31.84,-24.11,;30.36,-24.58,;30.03,-26.07,;28.56,-26.54,;27.23,-25.74,;25.88,-26.5,;25.86,-28.03,;27.19,-28.83,;24.51,-28.79,;23.19,-28,;21.85,-28.75,;20.52,-27.96,;20.54,-26.41,;19.17,-28.7,;24.48,-30.32,;23.12,-31.08,;21.81,-30.29,;23.11,-32.61,;24.44,-33.4,;25.78,-32.66,;27.11,-33.46,;25.8,-31.12,;21.75,-33.37,;21.73,-34.9,;23.06,-35.69,;20.39,-35.64,;20.37,-37.19,;21.69,-37.98,;21.65,-39.52,;22.98,-40.31,;24.32,-39.56,;25.65,-40.35,;24.34,-38.02,;23.03,-37.22,;19.06,-34.85,;17.73,-35.58,;17.7,-37.14,;16.4,-34.79,;16.41,-33.27,;17.77,-32.51,;15.05,-35.54,;13.72,-34.74,;13.74,-33.22,;12.38,-35.49,;12.36,-37.05,;13.68,-37.83,;11.05,-34.7,;9.71,-35.47,;9.69,-37.01,;8.38,-34.66,;7.04,-35.41,;5.71,-34.62,;5.73,-33.09,;4.37,-35.37,;4.34,-36.91,;5.66,-37.7,;7,-36.95,;5.64,-39.25,;3.04,-34.57,;1.7,-35.31,;1.68,-36.86,;.37,-34.52,;.39,-32.99,;1.75,-32.23,;-.97,-35.28,;-2.3,-34.48,;-2.27,-32.94,;-3.64,-35.23,;-4.97,-34.43,;-6.31,-35.17,;-6.32,-36.72,;-7.64,-34.37,;-7.61,-32.85,;-6.25,-32.1,;-4.93,-32.89,;-3.6,-32.14,;-3.58,-30.6,;-4.9,-29.81,;-6.23,-30.55,;-8.98,-35.12,;-10.3,-34.32,;-10.27,-32.8,;-11.64,-35.08,;-12.97,-34.29,;-14.32,-35.03,;-14.34,-36.58,;-15.66,-34.23,;-17,-34.98,;-18.32,-34.2,;-18.31,-32.64,;-19.66,-34.93,;-19.68,-36.47,;-18.37,-37.26,;-18.39,-38.82,;-19.73,-39.57,;-17.08,-39.59,;-20.99,-34.14,;-22.33,-34.89,;-22.36,-36.44,;-23.65,-34.1,;-25.01,-34.85,;-26.32,-34.06,;-26.3,-32.51,;-27.69,-34.81,;-29.01,-34.02,;-27.69,-36.35,;-26.39,-37.12,;-26.25,-38.66,;-24.73,-39.01,;-23.96,-37.71,;-24.96,-36.53,;-11.66,-36.63,;-13.02,-37.38,;-10.33,-37.42,;-3.66,-36.77,;-5.01,-37.51,;-2.34,-37.55,;8.4,-33.13,;9.76,-32.36,;7.09,-32.34,;27.26,-24.21,;28.61,-23.46,;25.94,-23.43,;25.96,-21.87,;24.64,-21.09,;23.31,-21.84,;23.28,-23.37,;24.59,-24.16,;21.93,-24.13,;27.32,-21.13,;28.64,-21.92,;27.34,-19.59,;26.02,-18.8,;24.68,-19.55,;26.05,-17.25,;27.4,-16.5,;24.73,-16.47,;24.75,-14.91,;26.11,-14.16,;23.43,-14.13,;22.09,-14.88,;23.46,-12.58,;15.67,-.11,;14.33,-.86,;15.69,1.43,;14.37,2.22,;13.04,1.47,;14.39,3.77,;15.75,4.53,;13.07,4.56,;13.1,6.11,;14.45,6.87,;14.48,8.41,;13.25,9.33,;13.75,10.78,;15.29,10.75,;16.34,11.88,;17.85,11.53,;18.3,10.06,;17.25,8.93,;15.74,9.3,;11.78,6.9,;10.44,6.15,;11.8,8.45,;10.5,9.23,;9.16,8.49,;7.82,9.29,;6.48,8.53,;7.84,10.83,;10.51,10.79,;9.21,11.58,;11.87,11.53,;11.9,13.07,;13.23,13.84,;13.27,15.36,;14.57,13.03,;10.58,13.86,;9.23,13.12,;10.6,15.41,;9.29,16.2,;7.95,15.44,;7.92,13.91,;6.57,13.16,;6.54,11.63,;5.19,10.86,;9.3,17.75,;7.99,18.54,;10.66,18.49,;10.69,20.03,;12.02,20.79,;13.37,19.99,;12.06,22.33,;13.41,23.09,;14.73,22.27,;16.07,23.04,;17.4,22.24,;18.74,23,;20.07,22.19,;20.05,20.64,;21.41,22.94,;13.43,24.6,;12.11,25.39,;14.78,25.36,;14.82,26.91,;16.17,27.64,;16.19,29.19,;17.48,26.86,)|
Show InChI InChI=1S/C153H229N41O47/c1-16-78(10)123(150(239)171-81(13)128(217)180-106(61-87-64-163-92-35-24-23-34-90(87)92)140(229)182-102(57-75(4)5)141(230)191-121(76(6)7)148(237)179-94(36-25-27-53-154)131(220)166-68-115(205)172-93(38-29-55-162-153(158)159)130(219)164-66-112(157)202)193-142(231)104(58-84-30-19-17-20-31-84)183-137(226)100(47-52-119(211)212)177-135(224)98-44-49-113(203)161-54-28-26-37-95(134(223)176-97(43-48-111(156)201)133(222)170-79(11)126(215)169-80(12)127(216)174-98)175-136(225)99(46-51-118(209)210)178-138(227)101(56-74(2)3)181-139(228)103(60-86-39-41-89(200)42-40-86)184-145(234)108(70-195)187-147(236)110(72-197)188-149(238)122(77(8)9)192-144(233)107(63-120(213)214)185-146(235)109(71-196)189-152(241)125(83(15)199)194-143(232)105(59-85-32-21-18-22-33-85)186-151(240)124(82(14)198)190-116(206)69-167-132(221)96(45-50-117(207)208)173-114(204)67-165-129(218)91(155)62-88-65-160-73-168-88/h17-24,30-35,39-42,64-65,73-83,91,93-110,121-125,163,195-200H,16,25-29,36-38,43-63,66-72,154-155H2,1-15H3,(H2,156,201)(H2,157,202)(H,160,168)(H,161,203)(H,164,219)(H,165,218)(H,166,220)(H,167,221)(H,169,215)(H,170,222)(H,171,239)(H,172,205)(H,173,204)(H,174,216)(H,175,225)(H,176,223)(H,177,224)(H,178,227)(H,179,237)(H,180,217)(H,181,228)(H,182,229)(H,183,226)(H,184,234)(H,185,235)(H,186,240)(H,187,236)(H,188,238)(H,189,241)(H,190,206)(H,191,230)(H,192,233)(H,193,231)(H,194,232)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H4,158,159,162)/t78-,79-,80-,81-,82-,83-,91-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,121-,122-,123-,124-,125-/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]GLP1 from human GLP1R expressed in CHOK1 cells


J Med Chem 51: 2758-65 (2008)


Article DOI: 10.1021/jm701522b
BindingDB Entry DOI: 10.7270/Q2736QPR
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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n/an/a 2.80n/an/an/an/an/an/a



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


(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
Reactome pathway
KEGG

UniProtKB/SwissProt

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UniChem
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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
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50261507
PNG
(CHEMBL526685 | [Gly8]GLP-1(7-37)-NH2)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O |r|
Show InChI InChI=1S/C150H226N40O47/c1-16-77(10)121(147(235)168-80(13)126(214)176-104(59-86-62-159-91-35-24-23-34-89(86)91)137(225)178-100(55-74(4)5)138(226)187-119(75(6)7)145(233)175-93(36-25-27-51-151)129(217)161-65-111(199)169-92(38-29-53-158-150(155)156)128(216)164-68-118(210)211)189-139(227)102(56-83-30-19-17-20-31-83)179-134(222)98(46-50-116(206)207)174-133(221)94(37-26-28-52-152)172-125(213)79(12)166-124(212)78(11)167-132(220)97(43-47-109(154)197)171-112(200)66-162-131(219)96(45-49-115(204)205)173-135(223)99(54-73(2)3)177-136(224)101(58-85-39-41-88(196)42-40-85)180-142(230)106(69-191)183-144(232)108(71-193)184-146(234)120(76(8)9)188-141(229)105(61-117(208)209)181-143(231)107(70-192)185-149(237)123(82(15)195)190-140(228)103(57-84-32-21-18-22-33-84)182-148(236)122(81(14)194)186-113(201)67-163-130(218)95(44-48-114(202)203)170-110(198)64-160-127(215)90(153)60-87-63-157-72-165-87/h17-24,30-35,39-42,62-63,72-82,90,92-108,119-123,159,191-196H,16,25-29,36-38,43-61,64-71,151-153H2,1-15H3,(H2,154,197)(H,157,165)(H,160,215)(H,161,217)(H,162,219)(H,163,218)(H,164,216)(H,166,212)(H,167,220)(H,168,235)(H,169,199)(H,170,198)(H,171,200)(H,172,213)(H,173,223)(H,174,221)(H,175,233)(H,176,214)(H,177,224)(H,178,225)(H,179,222)(H,180,230)(H,181,231)(H,182,236)(H,183,232)(H,184,234)(H,185,237)(H,186,201)(H,187,226)(H,188,229)(H,189,227)(H,190,228)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H4,155,156,158)/t77-,78-,79-,80-,81+,82+,90-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,119-,120-,121-,122-,123-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
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PC sid
UniChem
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n/an/a 2.80n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]GLP1 from human GLP1R expressed in CHOK1 cells


J Med Chem 51: 2758-65 (2008)


Article DOI: 10.1021/jm701522b
BindingDB Entry DOI: 10.7270/Q2736QPR
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
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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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
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
KEGG

UniProtKB/SwissProt

GoogleScholar
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CHEMBL
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UniChem
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n/an/a 2.90n/an/an/an/an/an/a



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
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50261509
PNG
(CHEMBL499370 | [Gly8, aib22]GLP-1(7-37)-NH2)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O |r,wU:47.53,37.38,19.25,4.4,182.185,157.160,204.209,107.113,136.139,97.101,165.170,144.152,79.89,121.123,168.173,62.68,wD:42.43,28.34,8.16,2.2,177.181,196.201,211.216,224.229,115.119,103.105,91.95,125.135,71.76,(74.54,-16.59,;73.91,-17.99,;74.81,-19.25,;76.34,-19.1,;74.17,-20.65,;72.64,-20.8,;71.75,-19.55,;72.38,-18.15,;70.21,-19.7,;69.58,-21.1,;70.48,-22.35,;72.01,-22.19,;72.91,-23.44,;72.28,-24.85,;70.74,-25,;69.85,-23.75,;69.32,-18.45,;67.79,-18.6,;67.15,-20,;66.89,-17.35,;67.52,-15.95,;69.06,-15.8,;69.69,-14.39,;68.79,-13.14,;71.22,-14.24,;65.36,-17.5,;64.57,-16.18,;65.31,-14.84,;63.03,-16.21,;62.28,-17.56,;63.08,-18.87,;62.33,-20.22,;63.13,-21.54,;62.38,-22.89,;62.23,-14.89,;60.7,-14.92,;59.95,-16.27,;59.9,-13.6,;60.65,-12.25,;58.37,-13.63,;57.57,-12.31,;58.32,-10.96,;56.03,-12.34,;55.28,-13.68,;55.23,-11.02,;53.7,-11.05,;52.96,-12.39,;52.9,-9.73,;53.65,-8.38,;55.19,-8.36,;55.94,-7.01,;55.14,-5.69,;57.47,-6.98,;51.37,-9.76,;50.07,-10.55,;50.09,-12.09,;48.71,-9.8,;49.46,-8.46,;47.96,-11.15,;47.37,-9.06,;46.04,-9.85,;46.07,-11.39,;44.69,-9.1,;44.67,-7.56,;45.98,-6.76,;45.96,-5.23,;44.61,-4.48,;47.28,-4.43,;43.37,-9.9,;42.03,-9.14,;41.99,-7.59,;40.7,-9.93,;40.74,-11.47,;42.08,-12.22,;42.1,-13.76,;43.38,-11.43,;39.35,-9.19,;38.02,-9.97,;38.05,-11.51,;36.67,-9.22,;36.65,-7.68,;37.96,-6.88,;39.32,-7.63,;40.65,-6.84,;40.62,-5.3,;41.95,-4.51,;39.26,-4.55,;37.94,-5.34,;35.36,-10.03,;34.02,-9.28,;33.99,-7.74,;32.7,-10.08,;32.72,-11.62,;34.09,-12.37,;31.36,-9.33,;30.03,-10.12,;30.06,-11.66,;28.7,-9.37,;28.66,-7.83,;30,-7.03,;27.38,-10.17,;26.03,-9.43,;26,-7.88,;24.71,-10.22,;23.37,-9.47,;22.04,-10.25,;22.08,-11.79,;20.71,-9.5,;20.69,-7.96,;22,-7.16,;23.34,-7.91,;21.97,-5.63,;19.39,-10.3,;18.04,-9.56,;18.02,-8.02,;16.73,-10.36,;16.75,-11.89,;18.12,-12.64,;15.39,-9.6,;14.07,-10.39,;14.09,-11.93,;12.71,-9.65,;11.4,-10.45,;10.06,-9.7,;10.02,-8.15,;8.73,-10.49,;8.77,-12.03,;10.1,-12.78,;11.42,-11.99,;12.79,-12.73,;12.81,-14.27,;11.49,-15.06,;10.13,-14.32,;7.39,-9.73,;6.06,-10.51,;6.08,-12.05,;4.7,-9.76,;3.4,-10.58,;2.05,-9.83,;2.01,-8.28,;.75,-10.62,;-.61,-9.88,;-1.94,-10.65,;-1.91,-12.19,;-3.27,-9.9,;-3.31,-8.36,;-1.99,-7.57,;-2.02,-6.03,;-3.36,-5.28,;-.69,-5.23,;-4.59,-10.71,;-5.93,-9.96,;-5.95,-8.41,;-7.23,-10.75,;-8.58,-10.01,;-9.92,-10.79,;-9.9,-12.33,;-11.27,-10.04,;-12.6,-10.83,;-11.3,-8.49,;-9.97,-7.7,;-9.83,-6.17,;-8.33,-5.83,;-7.54,-7.15,;-8.56,-8.31,;4.68,-8.22,;3.34,-7.47,;6.02,-7.43,;12.69,-8.1,;11.33,-7.35,;14.02,-7.32,;24.74,-11.76,;26.09,-12.51,;23.41,-12.55,;75.07,-21.9,;74.44,-23.3,;76.61,-21.75,;77.88,-22.61,;77.76,-24.15,;79.26,-21.94,;79.37,-20.41,;80.53,-22.8,;81.92,-22.13,;82.03,-20.6,;83.42,-19.93,;84.77,-20.64,;85.88,-19.58,;85.21,-18.19,;85.79,-16.77,;84.84,-15.55,;83.31,-15.77,;82.74,-17.19,;83.68,-18.41,;83.2,-23,;83.08,-24.53,;84.58,-22.33,;85.85,-23.19,;85.74,-24.72,;87.02,-25.59,;86.9,-27.12,;88.4,-24.92,;87.24,-22.52,;87.35,-20.98,;88.51,-23.38,;89.89,-22.71,;90.01,-21.18,;91.39,-20.51,;88.73,-20.31,;91.17,-23.58,;91.06,-25.11,;92.55,-22.9,;93.83,-23.77,;93.71,-25.3,;94.99,-26.17,;94.88,-27.7,;96.15,-28.56,;96.04,-30.1,;95.21,-23.1,;95.32,-21.56,;96.48,-23.96,;97.87,-23.29,;99.14,-24.15,;99.03,-25.69,;100.52,-23.48,;101.8,-24.35,;101.69,-25.88,;102.97,-26.74,;102.85,-28.28,;104.13,-29.14,;104.02,-30.68,;102.63,-31.34,;105.28,-31.54,;103.19,-23.67,;103.3,-22.14,;104.46,-24.54,;105.84,-23.87,;107.12,-24.73,;108.5,-24.06,;107.01,-26.27,)|
Show InChI InChI=1S/C152H231N41O46/c1-18-78(10)121(147(236)170-81(13)126(215)177-105(61-87-64-162-92-37-26-25-36-90(87)92)136(225)179-101(57-75(4)5)137(226)189-119(76(6)7)145(234)176-94(38-27-29-53-153)129(218)165-68-113(203)171-93(40-31-55-161-151(158)159)128(217)163-66-111(157)201)191-138(227)103(58-84-32-21-19-22-33-84)180-133(222)97(47-51-116(207)208)174-132(221)95(39-28-30-54-154)173-125(214)80(12)168-124(213)79(11)169-131(220)98(45-49-110(156)200)187-150(239)152(16,17)193-144(233)99(48-52-117(209)210)175-134(223)100(56-74(2)3)178-135(224)102(60-86-41-43-89(199)44-42-86)181-141(230)107(70-194)184-143(232)109(72-196)185-146(235)120(77(8)9)190-140(229)106(63-118(211)212)182-142(231)108(71-195)186-149(238)123(83(15)198)192-139(228)104(59-85-34-23-20-24-35-85)183-148(237)122(82(14)197)188-114(204)69-166-130(219)96(46-50-115(205)206)172-112(202)67-164-127(216)91(155)62-88-65-160-73-167-88/h19-26,32-37,41-44,64-65,73-83,91,93-109,119-123,162,194-199H,18,27-31,38-40,45-63,66-72,153-155H2,1-17H3,(H2,156,200)(H2,157,201)(H,160,167)(H,163,217)(H,164,216)(H,165,218)(H,166,219)(H,168,213)(H,169,220)(H,170,236)(H,171,203)(H,172,202)(H,173,214)(H,174,221)(H,175,223)(H,176,234)(H,177,215)(H,178,224)(H,179,225)(H,180,222)(H,181,230)(H,182,231)(H,183,237)(H,184,232)(H,185,235)(H,186,238)(H,187,239)(H,188,204)(H,189,226)(H,190,229)(H,191,227)(H,192,228)(H,193,233)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H4,158,159,161)/t78-,79-,80-,81-,82+,83+,91-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,119-,120-,121-,122-,123-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
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UniChem
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n/an/a 2.90n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]GLP1 from human GLP1R expressed in CHOK1 cells


J Med Chem 51: 2758-65 (2008)


Article DOI: 10.1021/jm701522b
BindingDB Entry DOI: 10.7270/Q2736QPR
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
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
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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PC sid
UniChem
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n/an/a 3n/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 counting


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 3n/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))
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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n/an/a 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1beta from CCR5 in IL-10-stimulated human monocytes


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))
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 3n/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
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 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 assessed as inhibition of ERK phosphorylation


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 2


(Homo sapiens (Human))
BDBM50363945
PNG
(CHEMBL1951770)
Show SMILES O[C@]1(CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccncc1 |r,wU:4.7,wD:10.13,1.0,(-5.8,-20.26,;-5.02,-21.6,;-4.22,-22.92,;-2.68,-22.89,;-1.94,-21.54,;-2.74,-20.22,;-4.28,-20.25,;-.4,-21.51,;.52,-22.73,;1.98,-22.23,;1.95,-20.69,;.48,-20.24,;3.27,-19.9,;4.62,-20.66,;4.64,-22.2,;5.94,-19.87,;7.28,-20.62,;8.61,-19.84,;8.59,-18.3,;9.95,-20.59,;9.96,-22.13,;11.3,-22.88,;12.63,-22.1,;12.6,-20.55,;11.26,-19.8,;13.93,-19.76,;15.27,-20.51,;13.9,-18.22,;15.25,-18.98,;-6.56,-21.64,;-7.36,-20.33,;-8.9,-20.36,;-9.65,-21.71,;-8.85,-23.03,;-7.31,-23,)|
Show InChI InChI=1S/C25H29F3N4O3/c26-25(27,28)19-3-1-2-17(14-19)23(34)30-15-22(33)31-20-8-13-32(16-20)21-4-9-24(35,10-5-21)18-6-11-29-12-7-18/h1-3,6-7,11-12,14,20-21,35H,4-5,8-10,13,15-16H2,(H,30,34)(H,31,33)/t20-,21-,24-/m1/s1
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n/an/a 3n/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
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 3.10n/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 counting


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))
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 3.20n/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))
BDBM50337634
PNG
(((1S,3R)-3-((3S,4S)-3-methoxy-tetrahydro-2H-pyran-...)
Show SMILES CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](CC(F)(F)F)(C1)C(=O)N1CCN(CC1)c1cc(ccn1)C(F)(F)F |r|
Show InChI InChI=1S/C24H32F6N4O3/c1-36-19-14-37-11-4-18(19)32-17-2-5-22(13-17,15-23(25,26)27)21(35)34-9-7-33(8-10-34)20-12-16(3-6-31-20)24(28,29)30/h3,6,12,17-19,32H,2,4-5,7-11,13-15H2,1H3/t17-,18+,19-,22+/m1/s1
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n/an/a 3.20n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Displacement of MCP-Alexa 488 from CCR2 in human whole blood after 5 mins by flow cytometry


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))
BDBM50363943
PNG
(CHEMBL1951768)
Show SMILES O[C@]1(CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccccn1 |r,wU:4.7,wD:10.13,1.0,(-5.87,-4.88,;-5.09,-6.22,;-4.29,-7.54,;-2.75,-7.5,;-2.01,-6.16,;-2.81,-4.84,;-4.35,-4.87,;-.47,-6.13,;.45,-7.35,;1.91,-6.85,;1.88,-5.31,;.41,-4.86,;3.2,-4.52,;4.55,-5.27,;4.57,-6.81,;5.87,-4.49,;7.21,-5.24,;8.54,-4.45,;8.52,-2.91,;9.88,-5.21,;9.89,-6.75,;11.23,-7.5,;12.56,-6.71,;12.53,-5.16,;11.19,-4.42,;13.86,-4.37,;15.2,-5.12,;13.83,-2.83,;15.18,-3.59,;-6.63,-6.26,;-7.43,-4.94,;-8.97,-4.97,;-9.72,-6.33,;-8.92,-7.64,;-7.38,-7.62,)|
Show InChI InChI=1S/C25H29F3N4O3/c26-25(27,28)18-5-3-4-17(14-18)23(34)30-15-22(33)31-19-9-13-32(16-19)20-7-10-24(35,11-8-20)21-6-1-2-12-29-21/h1-6,12,14,19-20,35H,7-11,13,15-16H2,(H,30,34)(H,31,33)/t19-,20-,24-/m1/s1
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n/an/a 3.20n/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
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50363943
PNG
(CHEMBL1951768)
Show SMILES O[C@]1(CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)c1ccccn1 |r,wU:4.7,wD:10.13,1.0,(-5.87,-4.88,;-5.09,-6.22,;-4.29,-7.54,;-2.75,-7.5,;-2.01,-6.16,;-2.81,-4.84,;-4.35,-4.87,;-.47,-6.13,;.45,-7.35,;1.91,-6.85,;1.88,-5.31,;.41,-4.86,;3.2,-4.52,;4.55,-5.27,;4.57,-6.81,;5.87,-4.49,;7.21,-5.24,;8.54,-4.45,;8.52,-2.91,;9.88,-5.21,;9.89,-6.75,;11.23,-7.5,;12.56,-6.71,;12.53,-5.16,;11.19,-4.42,;13.86,-4.37,;15.2,-5.12,;13.83,-2.83,;15.18,-3.59,;-6.63,-6.26,;-7.43,-4.94,;-8.97,-4.97,;-9.72,-6.33,;-8.92,-7.64,;-7.38,-7.62,)|
Show InChI InChI=1S/C25H29F3N4O3/c26-25(27,28)18-5-3-4-17(14-18)23(34)30-15-22(33)31-19-9-13-32(16-19)20-7-10-24(35,11-8-20)21-6-1-2-12-29-21/h1-6,12,14,19-20,35H,7-11,13,15-16H2,(H,30,34)(H,31,33)/t19-,20-,24-/m1/s1
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n/an/a 3.20n/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 3.20n/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))
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 3.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


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


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))
BDBM50382935
PNG
(CHEMBL2029572)
Show SMILES OC1(CCN(CC1)c1cc(ccn1)C(F)(F)F)C(=O)N1CC[C@@H](C1)N[C@H]1CC[C@](O)(CC1)c1ccc(cn1)-c1ncccn1 |r,wU:25.27,wD:28.31,22.26,(7.23,-39.74,;7.24,-41.29,;7.24,-42.83,;8.57,-43.59,;9.9,-42.81,;9.9,-41.27,;8.56,-40.5,;11.24,-43.58,;12.56,-42.8,;13.9,-43.56,;13.91,-45.1,;12.57,-45.88,;11.24,-45.11,;15.22,-42.78,;16.56,-43.54,;15.21,-41.24,;16.55,-41.99,;5.9,-40.53,;5.89,-38.99,;4.57,-41.31,;3.68,-42.57,;2.21,-42.11,;2.19,-40.58,;3.65,-40.08,;.86,-39.8,;-.48,-40.57,;-.48,-42.11,;-1.81,-42.87,;-3.13,-42.11,;-4.47,-41.34,;-3.13,-40.57,;-1.81,-39.79,;-4.47,-42.88,;-5.8,-42.11,;-7.13,-42.88,;-7.13,-44.42,;-5.79,-45.19,;-4.46,-44.42,;-8.46,-45.2,;-9.79,-44.44,;-11.13,-45.21,;-11.12,-46.75,;-9.78,-47.52,;-8.45,-46.74,)|
Show InChI InChI=1S/C31H36F3N7O3/c32-31(33,34)22-6-14-35-26(18-22)40-16-10-30(44,11-17-40)28(42)41-15-7-24(20-41)39-23-4-8-29(43,9-5-23)25-3-2-21(19-38-25)27-36-12-1-13-37-27/h1-3,6,12-14,18-19,23-24,39,43-44H,4-5,7-11,15-17,20H2/t23-,24-,29-/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


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


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
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