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Compile Data Set for Download or QSAR

Found 146 hits with Last Name = 'arnatt' and Initial = 'ck'   
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 5


(Macaca fascicularis)		BDBM50464147
PNG
(CHEMBL256907)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 |r,TLB:9:7:2.3:18|
Show InChI InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25+,26-/m0/s1
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 0.240n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [125I]MIP-1alpha from CCR5 receptor in rhesus monkey membrane incubated for 120 mins by liquid scintillation counting analysis

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.059
BindingDB Entry DOI: 10.7270/Q2HD80CC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Macaca fascicularis)		BDBM50334986
PNG
(4,4-Difluoro-cyclohexanecarboxylic acid {(S)-3-[(1...)
Show SMILES CC(C)c1nnc(C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 |r,TLB:17:16:9.15.10:13.12|
Show InChI InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25-,26-/m0/s1
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 0.240n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [125I]-MIP-1alpha from CCR5 in rhesus monkey Chem-1 cell membranes after 120 mins by liquid scintillation counting analysis

Medchemcomm 4: 847-851 (2013)


Article DOI: 10.1039/c3md00080j
BindingDB Entry DOI: 10.7270/Q2474DTH
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM60212
PNG
((4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(o...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
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 0.390n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]NLX from mouse MOR expressed in CHO cell membrane incubated for 90 mins by liquid scintillation spectrophotometry

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.059
BindingDB Entry DOI: 10.7270/Q2HD80CC
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM60212
PNG
((4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(o...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
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 0.700n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]-naloxone from human mu opioid receptor expressed in CHO cells after 1 hr

Medchemcomm 4: 847-851 (2013)


Article DOI: 10.1039/c3md00080j
BindingDB Entry DOI: 10.7270/Q2474DTH
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50392801
PNG
(CHEMBL2151247)
Show SMILES CNC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r|
Show InChI InChI=1S/C34H49N5O9/c1-35-26(41)17-46-18-27(42)36-12-3-2-4-13-37-28(43)19-47-20-29(44)38-23-9-10-34(45)25-15-22-7-8-24(40)31-30(22)33(34,32(23)48-31)11-14-39(25)16-21-5-6-21/h7-8,21,23,25,32,40,45H,2-6,9-20H2,1H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/t23-,25-,32+,33+,34-/m1/s1
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 0.780n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]NLX from mouse MOR expressed in CHO cell membrane incubated for 90 mins by liquid scintillation spectrophotometry

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.059
BindingDB Entry DOI: 10.7270/Q2HD80CC
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50292920
PNG
(17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5r-epoxy...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccncc1 |r|
Show InChI InChI=1S/C26H29N3O4/c30-19-4-3-17-13-20-26(32)8-5-18(28-24(31)16-6-10-27-11-7-16)23-25(26,21(17)22(19)33-23)9-12-29(20)14-15-1-2-15/h3-4,6-7,10-11,15,18,20,23,30,32H,1-2,5,8-9,12-14H2,(H,28,31)/t18-,20-,23+,25+,26-/m1/s1
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 1.10n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to wild type MOR (unknown origin) expressed in CHO cells after 15 mins by Ca2+ mobilization assay

Bioorg Med Chem 21: 6405-13 (2013)


Article DOI: 10.1016/j.bmc.2013.08.042
BindingDB Entry DOI: 10.7270/Q2QC06F7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50558602
PNG
(CHEMBL4741368)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@H]2NC(=O)COCC(=O)NCCCCCCCCCNC(=O)COCC(=O)NC)ccc3O |r,THB:10:9:17:4.5.6|
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 1.10n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]NLX from mouse MOR expressed in CHO cell membrane incubated for 90 mins by liquid scintillation spectrophotometry

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.059
BindingDB Entry DOI: 10.7270/Q2HD80CC
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM60212
PNG
((4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(o...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
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 1.90n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to wild type MOR (unknown origin) expressed in CHO cells after 15 mins by Ca2+ mobilization assay

Bioorg Med Chem 21: 6405-13 (2013)


Article DOI: 10.1016/j.bmc.2013.08.042
BindingDB Entry DOI: 10.7270/Q2QC06F7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50292919
PNG
(17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5r-epoxy...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@H](CC[C@@]35O)NC(=O)c1cc2ccccc2cn1 |r|
Show InChI InChI=1S/C30H31N3O4/c34-23-8-7-19-14-24-30(36)10-9-21(32-28(35)22-13-18-3-1-2-4-20(18)15-31-22)27-29(30,25(19)26(23)37-27)11-12-33(24)16-17-5-6-17/h1-4,7-8,13,15,17,21,24,27,34,36H,5-6,9-12,14,16H2,(H,32,35)/t21-,24+,27-,29-,30+/m0/s1
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 2.60n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to wild type MOR (unknown origin) expressed in CHO cells after 15 mins by Ca2+ mobilization assay

Bioorg Med Chem 21: 6405-13 (2013)


Article DOI: 10.1016/j.bmc.2013.08.042
BindingDB Entry DOI: 10.7270/Q2QC06F7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50558604
PNG
(CHEMBL4748891)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@@]4([H])Cc5ccc(O)c6O[C@]2([H])[C@]3(CCN4CC2CC2)c56)cc1 |r,TLB:9:7:18:3.2,83:82:65:87.70.69,19:18:6.7.8:3.2|
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 3.20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]NLX from mouse MOR expressed in CHO cell membrane incubated for 90 mins by liquid scintillation spectrophotometry

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.059
BindingDB Entry DOI: 10.7270/Q2HD80CC
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50558605
PNG
(CHEMBL4797451)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@@]4([H])Cc5ccc(O)c6O[C@]2([H])[C@]3(CCN4CC2CC2)c56)cc1 |r,TLB:81:80:63:85.68.67,19:18:6.7.8:3.2,9:7:18:3.2|
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 3.80n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]NLX from mouse MOR expressed in CHO cell membrane incubated for 90 mins by liquid scintillation spectrophotometry

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.059
BindingDB Entry DOI: 10.7270/Q2HD80CC
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50558603
PNG
(CHEMBL4761986)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@@]4([H])Cc5ccc(O)c6O[C@]2([H])[C@]3(CCN4CC2CC2)c56)cc1 |r,TLB:9:7:18:3.2,85:84:67:89.72.71,19:18:6.7.8:3.2|
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 6.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]NLX from mouse MOR expressed in CHO cell membrane incubated for 90 mins by liquid scintillation spectrophotometry

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.059
BindingDB Entry DOI: 10.7270/Q2HD80CC
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50496848
PNG
(CHEMBL3219778)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@H]2NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)NC)ccc3O |r,THB:10:9:17:4.5.6|
Show InChI InChI=1S/C36H53N5O9/c1-37-28(43)19-48-20-29(44)38-14-5-3-2-4-6-15-39-30(45)21-49-22-31(46)40-25-11-12-36(47)27-17-24-9-10-26(42)33-32(24)35(36,34(25)50-33)13-16-41(27)18-23-7-8-23/h9-10,23,25,27,34,42,47H,2-8,11-22H2,1H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)/t25-,27-,34+,35+,36-/m1/s1
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 9.20n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]-naloxone from human mu opioid receptor expressed in CHO cells after 1 hr

Medchemcomm 4: 847-851 (2013)


Article DOI: 10.1039/c3md00080j
BindingDB Entry DOI: 10.7270/Q2474DTH
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50496848
PNG
(CHEMBL3219778)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@H]2NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)NC)ccc3O |r,THB:10:9:17:4.5.6|
Show InChI InChI=1S/C36H53N5O9/c1-37-28(43)19-48-20-29(44)38-14-5-3-2-4-6-15-39-30(45)21-49-22-31(46)40-25-11-12-36(47)27-17-24-9-10-26(42)33-32(24)35(36,34(25)50-33)13-16-41(27)18-23-7-8-23/h9-10,23,25,27,34,42,47H,2-8,11-22H2,1H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)/t25-,27-,34+,35+,36-/m1/s1
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 9.20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]NLX from mouse MOR expressed in CHO cell membrane incubated for 90 mins by liquid scintillation spectrophotometry

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.059
BindingDB Entry DOI: 10.7270/Q2HD80CC
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)		BDBM50558601
PNG
(CHEMBL4761273)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1cccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@@]4([H])Cc5ccc(O)c6O[C@]2([H])[C@]3(CCN4CC2CC2)c56)c1 |r,TLB:84:83:66:88.71.70,9:7:18:3.2|
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 10n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]NLX from mouse MOR expressed in CHO cell membrane incubated for 90 mins by liquid scintillation spectrophotometry

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.059
BindingDB Entry DOI: 10.7270/Q2HD80CC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Macaca fascicularis)		BDBM50496850
PNG
(CHEMBL3219780)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(N)cc1 |r,TLB:17:16:12.13:9.15.10,THB:8:9:12.13:16|
Show InChI InChI=1S/C29H42F2N6O/c1-18(2)27-35-34-19(3)37(27)25-16-23-8-9-24(17-25)36(23)15-12-26(20-4-6-22(32)7-5-20)33-28(38)21-10-13-29(30,31)14-11-21/h4-7,18,21,23-26H,8-17,32H2,1-3H3,(H,33,38)/t23?,24?,25?,26-/m0/s1
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 15n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [125I]-MIP-1alpha from CCR5 in rhesus monkey Chem-1 cell membranes after 120 mins by liquid scintillation counting analysis

Medchemcomm 4: 847-851 (2013)


Article DOI: 10.1039/c3md00080j
BindingDB Entry DOI: 10.7270/Q2474DTH
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM160931
PNG
(US9107954, 1)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6O[C@@H]2[C@]3(CCN4CC2CC2)c56)cc1 |r,TLB:17:16:12.13:15.10.9,THB:8:9:16:12.13|
Show InChI InChI=1S/C64H90F2N10O10/c1-39(2)60-73-72-40(3)76(60)48-32-46-16-17-47(33-48)75(46)29-22-49(71-61(82)43-19-23-62(65,66)24-20-43)42-11-14-45(15-12-42)69-55(80)37-84-35-53(78)67-27-7-5-4-6-8-28-68-54(79)36-85-38-56(81)70-50-21-25-64(83)52-31-44-13-18-51(77)58-57(44)63(64,59(50)86-58)26-30-74(52)34-41-9-10-41/h11-15,18,39,41,43,46-50,52,59,77,83H,4-10,16-17,19-38H2,1-3H3,(H,67,78)(H,68,79)(H,69,80)(H,70,81)(H,71,82)/t46?,47?,48?,49-,50+,52+,59-,63-,64+/m0/s1
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 52n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]-naloxone from human mu opioid receptor expressed in CHO cells after 1 hr

Medchemcomm 4: 847-851 (2013)


Article DOI: 10.1039/c3md00080j
BindingDB Entry DOI: 10.7270/Q2474DTH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Macaca fascicularis)		BDBM50496849
PNG
(CHEMBL3219779)
Show SMILES CNC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)Nc1ccc(cc1)[C@H](CCN1C2CCC1CC(C2)n1c(C)nnc1C(C)C)NC(=O)C1CCC(F)(F)CC1 |r,TLB:34:35:37.38:41.42.40,43:41:37.38:35|
Show InChI InChI=1S/C45H69F2N9O7/c1-30(2)43-54-53-31(3)56(43)37-24-35-14-15-36(25-37)55(35)23-18-38(52-44(61)33-16-19-45(46,47)20-17-33)32-10-12-34(13-11-32)51-42(60)29-63-28-41(59)50-22-9-7-5-6-8-21-49-40(58)27-62-26-39(57)48-4/h10-13,30,33,35-38H,5-9,14-29H2,1-4H3,(H,48,57)(H,49,58)(H,50,59)(H,51,60)(H,52,61)/t35?,36?,37?,38-/m0/s1
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 151n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [125I]-MIP-1alpha from CCR5 in rhesus monkey Chem-1 cell membranes after 120 mins by liquid scintillation counting analysis

Medchemcomm 4: 847-851 (2013)


Article DOI: 10.1039/c3md00080j
BindingDB Entry DOI: 10.7270/Q2474DTH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Macaca fascicularis)		BDBM50558608
PNG
(CHEMBL4795179)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)NC)cc1 |r,TLB:9:7:18:3.2,19:18:6.7.8:3.2|
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 151n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [125I]MIP-1alpha from CCR5 receptor in rhesus monkey membrane incubated for 120 mins by liquid scintillation counting analysis

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.059
BindingDB Entry DOI: 10.7270/Q2HD80CC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Macaca fascicularis)		BDBM50558604
PNG
(CHEMBL4748891)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@@]4([H])Cc5ccc(O)c6O[C@]2([H])[C@]3(CCN4CC2CC2)c56)cc1 |r,TLB:9:7:18:3.2,83:82:65:87.70.69,19:18:6.7.8:3.2|
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 239n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [125I]MIP-1alpha from CCR5 receptor in rhesus monkey membrane incubated for 120 mins by liquid scintillation counting analysis

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.059
BindingDB Entry DOI: 10.7270/Q2HD80CC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Macaca fascicularis)		BDBM160931
PNG
(US9107954, 1)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6O[C@@H]2[C@]3(CCN4CC2CC2)c56)cc1 |r,TLB:17:16:12.13:15.10.9,THB:8:9:16:12.13|
Show InChI InChI=1S/C64H90F2N10O10/c1-39(2)60-73-72-40(3)76(60)48-32-46-16-17-47(33-48)75(46)29-22-49(71-61(82)43-19-23-62(65,66)24-20-43)42-11-14-45(15-12-42)69-55(80)37-84-35-53(78)67-27-7-5-4-6-8-28-68-54(79)36-85-38-56(81)70-50-21-25-64(83)52-31-44-13-18-51(77)58-57(44)63(64,59(50)86-58)26-30-74(52)34-41-9-10-41/h11-15,18,39,41,43,46-50,52,59,77,83H,4-10,16-17,19-38H2,1-3H3,(H,67,78)(H,68,79)(H,69,80)(H,70,81)(H,71,82)/t46?,47?,48?,49-,50+,52+,59-,63-,64+/m0/s1
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 239n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [125I]-MIP-1alpha from CCR5 in rhesus monkey Chem-1 cell membranes after 120 mins by liquid scintillation counting analysis

Medchemcomm 4: 847-851 (2013)


Article DOI: 10.1039/c3md00080j
BindingDB Entry DOI: 10.7270/Q2474DTH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50351152
PNG
(CHEMBL1817917)
Show SMILES Cc1ccc(cc1)-c1ccc2CCCC(Cc2c1)C(=O)Nc1ccc(C[N+](C)(C)C2CCOCC2)cc1
Show InChI InChI=1S/C33H40N2O2/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32/h7-16,21,29,32H,4-6,17-20,22-23H2,1-3H3/p+1
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n/an/a 1.40n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of CCL5 binding to CCR5 expressed in CHO cells

Bioorg Med Chem Lett 21: 5159-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.058
BindingDB Entry DOI: 10.7270/Q2MP53NR
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50464147
PNG
(CHEMBL256907)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 |r,TLB:9:7:2.3:18|
Show InChI InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25+,26-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at CCR5 receptor in human MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium mobilization incubat...

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.059
BindingDB Entry DOI: 10.7270/Q2HD80CC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50334986
PNG
(4,4-Difluoro-cyclohexanecarboxylic acid {(S)-3-[(1...)
Show SMILES CC(C)c1nnc(C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 |r,TLB:17:16:9.15.10:13.12|
Show InChI InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25-,26-/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in Gqi5 transfected human MOLT4 cells assessed as inhibition of RANTES-stimulated Ca2+ influx preincubated for 15 mins fo...

Medchemcomm 4: 847-851 (2013)


Article DOI: 10.1039/c3md00080j
BindingDB Entry DOI: 10.7270/Q2474DTH
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50292920
PNG
(17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5r-epoxy...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccncc1 |r|
Show InChI InChI=1S/C26H29N3O4/c30-19-4-3-17-13-20-26(32)8-5-18(28-24(31)16-6-10-27-11-7-16)23-25(26,21(17)22(19)33-23)9-12-29(20)14-15-1-2-15/h3-4,6-7,10-11,15,18,20,23,30,32H,1-2,5,8-9,12-14H2,(H,28,31)/t18-,20-,23+,25+,26-/m1/s1
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n/an/a 2.30n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to wild type MOR (unknown origin) expressed in CHO cells after 15 mins by Ca2+ mobilization assay

Bioorg Med Chem 21: 6405-13 (2013)


Article DOI: 10.1016/j.bmc.2013.08.042
BindingDB Entry DOI: 10.7270/Q2QC06F7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM60212
PNG
((4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(o...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
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n/an/a 2.90n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human MOR transfected in CHO cells co-transfected with Gqi5 assessed as inhibition of DAMGO-induced calcium mobilization incub...

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.059
BindingDB Entry DOI: 10.7270/Q2HD80CC
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM60212
PNG
((4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(o...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
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n/an/a 3.90n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to wild type MOR (unknown origin) expressed in CHO cells after 15 mins by Ca2+ mobilization assay

Bioorg Med Chem 21: 6405-13 (2013)


Article DOI: 10.1016/j.bmc.2013.08.042
BindingDB Entry DOI: 10.7270/Q2QC06F7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50292919
PNG
(17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5r-epoxy...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@H](CC[C@@]35O)NC(=O)c1cc2ccccc2cn1 |r|
Show InChI InChI=1S/C30H31N3O4/c34-23-8-7-19-14-24-30(36)10-9-21(32-28(35)22-13-18-3-1-2-4-20(18)15-31-22)27-29(30,25(19)26(23)37-27)11-12-33(24)16-17-5-6-17/h1-4,7-8,13,15,17,21,24,27,34,36H,5-6,9-12,14,16H2,(H,32,35)/t21-,24+,27-,29-,30+/m0/s1
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n/an/a 5.40n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to wild type MOR (unknown origin) expressed in CHO cells after 15 mins by Ca2+ mobilization assay

Bioorg Med Chem 21: 6405-13 (2013)


Article DOI: 10.1016/j.bmc.2013.08.042
BindingDB Entry DOI: 10.7270/Q2QC06F7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50351152
PNG
(CHEMBL1817917)
Show SMILES Cc1ccc(cc1)-c1ccc2CCCC(Cc2c1)C(=O)Nc1ccc(C[N+](C)(C)C2CCOCC2)cc1
Show InChI InChI=1S/C33H40N2O2/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32/h7-16,21,29,32H,4-6,17-20,22-23H2,1-3H3/p+1
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n/an/a 7.90n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR5 receptor expressed in MOLT4/CCR5 cells assessed as inhibition of CCL5-induced intracellular calcium mobilization by...

Bioorg Med Chem Lett 21: 5159-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.058
BindingDB Entry DOI: 10.7270/Q2MP53NR
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM60212
PNG
((4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(o...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
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n/an/a 8.90n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at human mu opioid receptor expressed in Gqi5 transfected CHO cells assessed as inhibition of DAMGO-stimulated Ca2+ influx preinc...

Medchemcomm 4: 847-851 (2013)


Article DOI: 10.1039/c3md00080j
BindingDB Entry DOI: 10.7270/Q2474DTH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50496850
PNG
(CHEMBL3219780)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(N)cc1 |r,TLB:17:16:12.13:9.15.10,THB:8:9:12.13:16|
Show InChI InChI=1S/C29H42F2N6O/c1-18(2)27-35-34-19(3)37(27)25-16-23-8-9-24(17-25)36(23)15-12-26(20-4-6-22(32)7-5-20)33-28(38)21-10-13-29(30,31)14-11-21/h4-7,18,21,23-26H,8-17,32H2,1-3H3,(H,33,38)/t23?,24?,25?,26-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in Gqi5 transfected human MOLT4 cells assessed as inhibition of RANTES-stimulated Ca2+ influx preincubated for 15 mins fo...

Medchemcomm 4: 847-851 (2013)


Article DOI: 10.1039/c3md00080j
BindingDB Entry DOI: 10.7270/Q2474DTH
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50558601
PNG
(CHEMBL4761273)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1cccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@@]4([H])Cc5ccc(O)c6O[C@]2([H])[C@]3(CCN4CC2CC2)c56)c1 |r,TLB:84:83:66:88.71.70,9:7:18:3.2|
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n/an/a 17n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human MOR transfected in CHO cells co-transfected with Gqi5 assessed as inhibition of DAMGO-induced calcium mobilization incub...

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.059
BindingDB Entry DOI: 10.7270/Q2HD80CC
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50292920
PNG
(17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5r-epoxy...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccncc1 |r|
Show InChI InChI=1S/C26H29N3O4/c30-19-4-3-17-13-20-26(32)8-5-18(28-24(31)16-6-10-27-11-7-16)23-25(26,21(17)22(19)33-23)9-12-29(20)14-15-1-2-15/h3-4,6-7,10-11,15,18,20,23,30,32H,1-2,5,8-9,12-14H2,(H,28,31)/t18-,20-,23+,25+,26-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at MOR (unknown origin) assessed as inhibition of DAMGO-induced agonism

Bioorg Med Chem 21: 6405-13 (2013)


Article DOI: 10.1016/j.bmc.2013.08.042
BindingDB Entry DOI: 10.7270/Q2QC06F7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50558605
PNG
(CHEMBL4797451)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@@]4([H])Cc5ccc(O)c6O[C@]2([H])[C@]3(CCN4CC2CC2)c56)cc1 |r,TLB:81:80:63:85.68.67,19:18:6.7.8:3.2,9:7:18:3.2|
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n/an/a 22n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human MOR transfected in CHO cells co-transfected with Gqi5 assessed as inhibition of DAMGO-induced calcium mobilization incub...

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.059
BindingDB Entry DOI: 10.7270/Q2HD80CC
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50558603
PNG
(CHEMBL4761986)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@@]4([H])Cc5ccc(O)c6O[C@]2([H])[C@]3(CCN4CC2CC2)c56)cc1 |r,TLB:9:7:18:3.2,85:84:67:89.72.71,19:18:6.7.8:3.2|
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n/an/a 22n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human MOR transfected in CHO cells co-transfected with Gqi5 assessed as inhibition of DAMGO-induced calcium mobilization incub...

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.059
BindingDB Entry DOI: 10.7270/Q2HD80CC
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50496848
PNG
(CHEMBL3219778)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@H]2NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)NC)ccc3O |r,THB:10:9:17:4.5.6|
Show InChI InChI=1S/C36H53N5O9/c1-37-28(43)19-48-20-29(44)38-14-5-3-2-4-6-15-39-30(45)21-49-22-31(46)40-25-11-12-36(47)27-17-24-9-10-26(42)33-32(24)35(36,34(25)50-33)13-16-41(27)18-23-7-8-23/h9-10,23,25,27,34,42,47H,2-8,11-22H2,1H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)/t25-,27-,34+,35+,36-/m1/s1
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n/an/a 38n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at human mu opioid receptor expressed in Gqi5 transfected CHO cells assessed as inhibition of DAMGO-stimulated Ca2+ influx preinc...

Medchemcomm 4: 847-851 (2013)


Article DOI: 10.1039/c3md00080j
BindingDB Entry DOI: 10.7270/Q2474DTH
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50496848
PNG
(CHEMBL3219778)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@H]2NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)NC)ccc3O |r,THB:10:9:17:4.5.6|
Show InChI InChI=1S/C36H53N5O9/c1-37-28(43)19-48-20-29(44)38-14-5-3-2-4-6-15-39-30(45)21-49-22-31(46)40-25-11-12-36(47)27-17-24-9-10-26(42)33-32(24)35(36,34(25)50-33)13-16-41(27)18-23-7-8-23/h9-10,23,25,27,34,42,47H,2-8,11-22H2,1H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)/t25-,27-,34+,35+,36-/m1/s1
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n/an/a 38n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human MOR transfected in CHO cells co-transfected with Gqi5 assessed as inhibition of DAMGO-induced calcium mobilization incub...

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.059
BindingDB Entry DOI: 10.7270/Q2HD80CC
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM160931
PNG
(US9107954, 1)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6O[C@@H]2[C@]3(CCN4CC2CC2)c56)cc1 |r,TLB:17:16:12.13:15.10.9,THB:8:9:16:12.13|
Show InChI InChI=1S/C64H90F2N10O10/c1-39(2)60-73-72-40(3)76(60)48-32-46-16-17-47(33-48)75(46)29-22-49(71-61(82)43-19-23-62(65,66)24-20-43)42-11-14-45(15-12-42)69-55(80)37-84-35-53(78)67-27-7-5-4-6-8-28-68-54(79)36-85-38-56(81)70-50-21-25-64(83)52-31-44-13-18-51(77)58-57(44)63(64,59(50)86-58)26-30-74(52)34-41-9-10-41/h11-15,18,39,41,43,46-50,52,59,77,83H,4-10,16-17,19-38H2,1-3H3,(H,67,78)(H,68,79)(H,69,80)(H,70,81)(H,71,82)/t46?,47?,48?,49-,50+,52+,59-,63-,64+/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at human mu opioid receptor expressed in Gqi5 transfected CHO cells assessed as inhibition of DAMGO-stimulated Ca2+ influx preinc...

Medchemcomm 4: 847-851 (2013)


Article DOI: 10.1039/c3md00080j
BindingDB Entry DOI: 10.7270/Q2474DTH
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50558604
PNG
(CHEMBL4748891)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@@]4([H])Cc5ccc(O)c6O[C@]2([H])[C@]3(CCN4CC2CC2)c56)cc1 |r,TLB:9:7:18:3.2,83:82:65:87.70.69,19:18:6.7.8:3.2|
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n/an/a 40n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human MOR transfected in CHO cells co-transfected with Gqi5 assessed as inhibition of DAMGO-induced calcium mobilization incub...

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.059
BindingDB Entry DOI: 10.7270/Q2HD80CC
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50558602
PNG
(CHEMBL4741368)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@H]2NC(=O)COCC(=O)NCCCCCCCCCNC(=O)COCC(=O)NC)ccc3O |r,THB:10:9:17:4.5.6|
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n/an/a 41n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human MOR transfected in CHO cells co-transfected with Gqi5 assessed as inhibition of DAMGO-induced calcium mobilization incub...

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.059
BindingDB Entry DOI: 10.7270/Q2HD80CC
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50392801
PNG
(CHEMBL2151247)
Show SMILES CNC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 |r|
Show InChI InChI=1S/C34H49N5O9/c1-35-26(41)17-46-18-27(42)36-12-3-2-4-13-37-28(43)19-47-20-29(44)38-23-9-10-34(45)25-15-22-7-8-24(40)31-30(22)33(34,32(23)48-31)11-14-39(25)16-21-5-6-21/h7-8,21,23,25,32,40,45H,2-6,9-20H2,1H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/t23-,25-,32+,33+,34-/m1/s1
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n/an/a 92n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human MOR transfected in CHO cells co-transfected with Gqi5 assessed as inhibition of DAMGO-induced calcium mobilization incub...

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.059
BindingDB Entry DOI: 10.7270/Q2HD80CC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM160931
PNG
(US9107954, 1)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6O[C@@H]2[C@]3(CCN4CC2CC2)c56)cc1 |r,TLB:17:16:12.13:15.10.9,THB:8:9:16:12.13|
Show InChI InChI=1S/C64H90F2N10O10/c1-39(2)60-73-72-40(3)76(60)48-32-46-16-17-47(33-48)75(46)29-22-49(71-61(82)43-19-23-62(65,66)24-20-43)42-11-14-45(15-12-42)69-55(80)37-84-35-53(78)67-27-7-5-4-6-8-28-68-54(79)36-85-38-56(81)70-50-21-25-64(83)52-31-44-13-18-51(77)58-57(44)63(64,59(50)86-58)26-30-74(52)34-41-9-10-41/h11-15,18,39,41,43,46-50,52,59,77,83H,4-10,16-17,19-38H2,1-3H3,(H,67,78)(H,68,79)(H,69,80)(H,70,81)(H,71,82)/t46?,47?,48?,49-,50+,52+,59-,63-,64+/m0/s1
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n/an/a 126n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in Gqi5 transfected human MOLT4 cells assessed as inhibition of RANTES-stimulated Ca2+ influx preincubated for 15 mins fo...

Medchemcomm 4: 847-851 (2013)


Article DOI: 10.1039/c3md00080j
BindingDB Entry DOI: 10.7270/Q2474DTH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50558604
PNG
(CHEMBL4748891)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@@]4([H])Cc5ccc(O)c6O[C@]2([H])[C@]3(CCN4CC2CC2)c56)cc1 |r,TLB:9:7:18:3.2,83:82:65:87.70.69,19:18:6.7.8:3.2|
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n/an/a 126n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at CCR5 receptor in human MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium mobilization incubat...

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.059
BindingDB Entry DOI: 10.7270/Q2HD80CC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50558606
PNG
(CHEMBL4799343)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1cccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)NC)c1 |r,TLB:9:7:18:3.2|
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n/an/a 129n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at CCR5 receptor in human MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium mobilization incubat...

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.059
BindingDB Entry DOI: 10.7270/Q2HD80CC
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50292919
PNG
(17-Cyclopropylmethyl-3,14beta-dihydroxy-4,5r-epoxy...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@H](CC[C@@]35O)NC(=O)c1cc2ccccc2cn1 |r|
Show InChI InChI=1S/C30H31N3O4/c34-23-8-7-19-14-24-30(36)10-9-21(32-28(35)22-13-18-3-1-2-4-20(18)15-31-22)27-29(30,25(19)26(23)37-27)11-12-33(24)16-17-5-6-17/h1-4,7-8,13,15,17,21,24,27,34,36H,5-6,9-12,14,16H2,(H,32,35)/t21-,24+,27-,29-,30+/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at MOR (unknown origin) assessed as inhibition of DAMGO-induced agonism

Bioorg Med Chem 21: 6405-13 (2013)


Article DOI: 10.1016/j.bmc.2013.08.042
BindingDB Entry DOI: 10.7270/Q2QC06F7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50558607
PNG
(CHEMBL4761614)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCCCNC(=O)COCC(=O)NC)cc1 |r,TLB:9:7:18:3.2,19:18:6.7.8:3.2|
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n/an/a 392n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at CCR5 receptor in human MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium mobilization incubat...

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.059
BindingDB Entry DOI: 10.7270/Q2HD80CC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50558603
PNG
(CHEMBL4761986)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@@]4([H])Cc5ccc(O)c6O[C@]2([H])[C@]3(CCN4CC2CC2)c56)cc1 |r,TLB:9:7:18:3.2,85:84:67:89.72.71,19:18:6.7.8:3.2|
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n/an/a 543n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at CCR5 receptor in human MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium mobilization incubat...

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.059
BindingDB Entry DOI: 10.7270/Q2HD80CC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50496849
PNG
(CHEMBL3219779)
Show SMILES CNC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)Nc1ccc(cc1)[C@H](CCN1C2CCC1CC(C2)n1c(C)nnc1C(C)C)NC(=O)C1CCC(F)(F)CC1 |r,TLB:34:35:37.38:41.42.40,43:41:37.38:35|
Show InChI InChI=1S/C45H69F2N9O7/c1-30(2)43-54-53-31(3)56(43)37-24-35-14-15-36(25-37)55(35)23-18-38(52-44(61)33-16-19-45(46,47)20-17-33)32-10-12-34(13-11-32)51-42(60)29-63-28-41(59)50-22-9-7-5-6-8-21-49-40(58)27-62-26-39(57)48-4/h10-13,30,33,35-38H,5-9,14-29H2,1-4H3,(H,48,57)(H,49,58)(H,50,59)(H,51,60)(H,52,61)/t35?,36?,37?,38-/m0/s1
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n/an/a 622n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in Gqi5 transfected human MOLT4 cells assessed as inhibition of RANTES-stimulated Ca2+ influx preincubated for 15 mins fo...

Medchemcomm 4: 847-851 (2013)


Article DOI: 10.1039/c3md00080j
BindingDB Entry DOI: 10.7270/Q2474DTH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50558608
PNG
(CHEMBL4795179)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)NC)cc1 |r,TLB:9:7:18:3.2,19:18:6.7.8:3.2|
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n/an/a 622n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at CCR5 receptor in human MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium mobilization incubat...

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.059
BindingDB Entry DOI: 10.7270/Q2HD80CC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50558609
PNG
(CHEMBL4800480)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)NC)cc1 |r,TLB:9:7:18:3.2,19:18:6.7.8:3.2|
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n/an/a 948n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at CCR5 receptor in human MOLT4 cells transfected with Gqi5 assessed as inhibition of RANTES-induced calcium mobilization incubat...

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.059
BindingDB Entry DOI: 10.7270/Q2HD80CC
More data for this
Ligand-Target Pair
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