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Patent code US9107954

Compile Data Set for Download or QSAR
Found 14 hits of Enzyme Inhibition Constant Data   
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


(Homo sapiens (Human))		BDBM160935
PNG
(US10167299, Maraviroc | US9107954, maraviroc)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 |r,TLB:17:16:12.13:15.10.9,THB:8:9:16:12.13|
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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US Patent
 0.240n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

US Patent


Assay Description
Afterwards, the pharmacological profile of bivalent ligand 1 at the chemokine receptor CCR5 was characterized similarly. The competitive radioligand ...

US Patent US9107954 (2015)


BindingDB Entry DOI: 10.7270/Q27943D1
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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US Patent
 0.700n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

US Patent


Assay Description
A bivalent ligand 1 (FIG. 14) that combines the pharmacophores of naltrexone (a MOR antagonist) and maraviroc (a CCR5 antagonist) into one molecule w...

US Patent US9107954 (2015)


BindingDB Entry DOI: 10.7270/Q27943D1
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM160933
PNG
(US9107954, 2)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)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@H]4Cc5ccc(O)c6O[C@@H]2[C@]3(CCN4CC2CC2)c56)c1 |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)48-32-46-15-16-47(33-48)75(46)28-21-49(71-61(82)42-18-22-62(65,66)23-19-42)43-10-9-11-45(30-43)69-55(80)37-84-35-53(78)67-26-7-5-4-6-8-27-68-54(79)36-85-38-56(81)70-50-20-24-64(83)52-31-44-14-17-51(77)58-57(44)63(64,59(50)86-58)25-29-74(52)34-41-12-13-41/h9-11,14,17,30,39,41-42,46-50,52,59,77,83H,4-8,12-13,15-16,18-29,31-38H2,1-3H3,(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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 9.20n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

US Patent


Assay Description
A bivalent ligand 1 (FIG. 14) that combines the pharmacophores of naltrexone (a MOR antagonist) and maraviroc (a CCR5 antagonist) into one molecule w...

US Patent US9107954 (2015)


BindingDB Entry DOI: 10.7270/Q27943D1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM160934
PNG
(US9107954, 4)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COC(C)(C)C)cc1 |r,TLB:17:16:12.13:15.10.9,THB:8:9:16:12.13|
Show InChI InChI=1S/C35H52F2N6O3/c1-22(2)32-41-40-23(3)43(32)29-19-27-11-12-28(20-29)42(27)18-15-30(39-33(45)25-13-16-35(36,37)17-14-25)24-7-9-26(10-8-24)38-31(44)21-46-34(4,5)6/h7-10,22,25,27-30H,11-21H2,1-6H3,(H,38,44)(H,39,45)/t27?,28?,29?,30-/m0/s1
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 15.3n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

US Patent


Assay Description
Afterwards, the pharmacological profile of bivalent ligand 1 at the chemokine receptor CCR5 was characterized similarly. The competitive radioligand ...

US Patent US9107954 (2015)


BindingDB Entry DOI: 10.7270/Q27943D1
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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 51.8n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

US Patent


Assay Description
A bivalent ligand 1 (FIG. 14) that combines the pharmacophores of naltrexone (a MOR antagonist) and maraviroc (a CCR5 antagonist) into one molecule w...

US Patent US9107954 (2015)


BindingDB Entry DOI: 10.7270/Q27943D1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM160932
PNG
(US9107954, 3)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(N)=O)cc1 |r,TLB:17:16:12.13:15.10.9,THB:8:9:16:12.13|
Show InChI InChI=1S/C33H47F2N7O4/c1-20(2)31-40-39-21(3)42(31)27-16-25-8-9-26(17-27)41(25)15-12-28(38-32(45)23-10-13-33(34,35)14-11-23)22-4-6-24(7-5-22)37-30(44)19-46-18-29(36)43/h4-7,20,23,25-28H,8-19H2,1-3H3,(H2,36,43)(H,37,44)(H,38,45)/t25?,26?,27?,28-/m0/s1
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 151n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

US Patent


Assay Description
Afterwards, the pharmacological profile of bivalent ligand 1 at the chemokine receptor CCR5 was characterized similarly. The competitive radioligand ...

US Patent US9107954 (2015)


BindingDB Entry DOI: 10.7270/Q27943D1
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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 239n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

US Patent


Assay Description
Afterwards, the pharmacological profile of bivalent ligand 1 at the chemokine receptor CCR5 was characterized similarly. The competitive radioligand ...

US Patent US9107954 (2015)


BindingDB Entry DOI: 10.7270/Q27943D1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM160935
PNG
(US10167299, Maraviroc | US9107954, maraviroc)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 |r,TLB:17:16:12.13:15.10.9,THB:8:9:16:12.13|
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

US Patent


Assay Description
Then the Ca2+ functional activity of bivalent ligand 1 was evaluated in the Gqi5 transfected CCR5-MOLT-4 cells as described in the literature.3 As ex...

US Patent US9107954 (2015)


BindingDB Entry DOI: 10.7270/Q27943D1
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

US Patent


Assay Description
As Ca2+ flux is associated with the activation of the MOR, the functional activity of bivalent ligand 1, monovalent ligand 2, and naltrexone was then...

US Patent US9107954 (2015)


BindingDB Entry DOI: 10.7270/Q27943D1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM160934
PNG
(US9107954, 4)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COC(C)(C)C)cc1 |r,TLB:17:16:12.13:15.10.9,THB:8:9:16:12.13|
Show InChI InChI=1S/C35H52F2N6O3/c1-22(2)32-41-40-23(3)43(32)29-19-27-11-12-28(20-29)42(27)18-15-30(39-33(45)25-13-16-35(36,37)17-14-25)24-7-9-26(10-8-24)38-31(44)21-46-34(4,5)6/h7-10,22,25,27-30H,11-21H2,1-6H3,(H,38,44)(H,39,45)/t27?,28?,29?,30-/m0/s1
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n/an/a 14.2n/an/an/an/an/an/a



Virginia Commonwealth University

US Patent


Assay Description
Then the Ca2+ functional activity of bivalent ligand 1 was evaluated in the Gqi5 transfected CCR5-MOLT-4 cells as described in the literature.3 As ex...

US Patent US9107954 (2015)


BindingDB Entry DOI: 10.7270/Q27943D1
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM160933
PNG
(US9107954, 2)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)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@H]4Cc5ccc(O)c6O[C@@H]2[C@]3(CCN4CC2CC2)c56)c1 |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)48-32-46-15-16-47(33-48)75(46)28-21-49(71-61(82)42-18-22-62(65,66)23-19-42)43-10-9-11-45(30-43)69-55(80)37-84-35-53(78)67-26-7-5-4-6-8-27-68-54(79)36-85-38-56(81)70-50-20-24-64(83)52-31-44-14-17-51(77)58-57(44)63(64,59(50)86-58)25-29-74(52)34-41-12-13-41/h9-11,14,17,30,39,41-42,46-50,52,59,77,83H,4-8,12-13,15-16,18-29,31-38H2,1-3H3,(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 37.8n/an/an/an/an/an/a



Virginia Commonwealth University

US Patent


Assay Description
As Ca2+ flux is associated with the activation of the MOR, the functional activity of bivalent ligand 1, monovalent ligand 2, and naltrexone was then...

US Patent US9107954 (2015)


BindingDB Entry DOI: 10.7270/Q27943D1
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

US Patent


Assay Description
As Ca2+ flux is associated with the activation of the MOR, the functional activity of bivalent ligand 1, monovalent ligand 2, and naltrexone was then...

US Patent US9107954 (2015)


BindingDB Entry DOI: 10.7270/Q27943D1
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

US Patent


Assay Description
Then the Ca2+ functional activity of bivalent ligand 1 was evaluated in the Gqi5 transfected CCR5-MOLT-4 cells as described in the literature.3 As ex...

US Patent US9107954 (2015)


BindingDB Entry DOI: 10.7270/Q27943D1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM160932
PNG
(US9107954, 3)
Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(N)=O)cc1 |r,TLB:17:16:12.13:15.10.9,THB:8:9:16:12.13|
Show InChI InChI=1S/C33H47F2N7O4/c1-20(2)31-40-39-21(3)42(31)27-16-25-8-9-26(17-27)41(25)15-12-28(38-32(45)23-10-13-33(34,35)14-11-23)22-4-6-24(7-5-22)37-30(44)19-46-18-29(36)43/h4-7,20,23,25-28H,8-19H2,1-3H3,(H2,36,43)(H,37,44)(H,38,45)/t25?,26?,27?,28-/m0/s1
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US Patent
n/an/a 622n/an/an/an/an/an/a



Virginia Commonwealth University

US Patent


Assay Description
Then the Ca2+ functional activity of bivalent ligand 1 was evaluated in the Gqi5 transfected CCR5-MOLT-4 cells as described in the literature.3 As ex...

US Patent US9107954 (2015)


BindingDB Entry DOI: 10.7270/Q27943D1
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%