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Compile Data Set for Download or QSAR

Found 21 hits with Last Name = 'kumirov' and Initial = 'vk'   
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
Substance-P receptor


(Homo sapiens (Human))		BDBM50355375
PNG
(CHEMBL1835844)
Show SMILES FC(F)(F)c1cc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCCC(=O)N(C2CCN(CCc3ccccc3)CC2)c2ccccc2)cc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C44H44F6N4O4/c45-43(46,47)33-24-31(25-34(27-33)44(48,49)50)29-58-42(57)39(26-32-28-51-38-15-8-7-14-37(32)38)52-40(55)16-9-17-41(56)54(35-12-5-2-6-13-35)36-19-22-53(23-20-36)21-18-30-10-3-1-4-11-30/h1-8,10-15,24-25,27-28,36,39,51H,9,16-23,26,29H2,(H,52,55)/t39-/m0/s1
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 6.80n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting

Bioorg Med Chem 19: 6135-42 (2011)


Article DOI: 10.1016/j.bmc.2011.08.027
BindingDB Entry DOI: 10.7270/Q2B56K4J
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50355374
PNG
(CHEMBL1835843)
Show SMILES FC(F)(F)c1cc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCC(=O)N(C2CCN(CCc3ccccc3)CC2)c2ccccc2)cc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C43H42F6N4O4/c44-42(45,46)32-23-30(24-33(26-32)43(47,48)49)28-57-41(56)38(25-31-27-50-37-14-8-7-13-36(31)37)51-39(54)15-16-40(55)53(34-11-5-2-6-12-34)35-18-21-52(22-19-35)20-17-29-9-3-1-4-10-29/h1-14,23-24,26-27,35,38,50H,15-22,25,28H2,(H,51,54)/t38-/m0/s1
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 13n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting

Bioorg Med Chem 19: 6135-42 (2011)


Article DOI: 10.1016/j.bmc.2011.08.027
BindingDB Entry DOI: 10.7270/Q2B56K4J
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50355377
PNG
(CHEMBL1835845)
Show SMILES FC(F)(F)c1cc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)COCC(=O)N(C2CCN(CCc3ccccc3)CC2)c2ccccc2)cc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C43H42F6N4O5/c44-42(45,46)32-21-30(22-33(24-32)43(47,48)49)26-58-41(56)38(23-31-25-50-37-14-8-7-13-36(31)37)51-39(54)27-57-28-40(55)53(34-11-5-2-6-12-34)35-16-19-52(20-17-35)18-15-29-9-3-1-4-10-29/h1-14,21-22,24-25,35,38,50H,15-20,23,26-28H2,(H,51,54)/t38-/m0/s1
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 31n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting

Bioorg Med Chem 19: 6135-42 (2011)


Article DOI: 10.1016/j.bmc.2011.08.027
BindingDB Entry DOI: 10.7270/Q2B56K4J
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50355375
PNG
(CHEMBL1835844)
Show SMILES FC(F)(F)c1cc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCCC(=O)N(C2CCN(CCc3ccccc3)CC2)c2ccccc2)cc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C44H44F6N4O4/c45-43(46,47)33-24-31(25-34(27-33)44(48,49)50)29-58-42(57)39(26-32-28-51-38-15-8-7-14-37(32)38)52-40(55)16-9-17-41(56)54(35-12-5-2-6-13-35)36-19-22-53(23-20-36)21-18-30-10-3-1-4-11-30/h1-8,10-15,24-25,27-28,36,39,51H,9,16-23,26,29H2,(H,52,55)/t39-/m0/s1
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 120n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells by liquid scintillation counting

Bioorg Med Chem 19: 6135-42 (2011)


Article DOI: 10.1016/j.bmc.2011.08.027
BindingDB Entry DOI: 10.7270/Q2B56K4J
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50355374
PNG
(CHEMBL1835843)
Show SMILES FC(F)(F)c1cc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCC(=O)N(C2CCN(CCc3ccccc3)CC2)c2ccccc2)cc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C43H42F6N4O4/c44-42(45,46)32-23-30(24-33(26-32)43(47,48)49)28-57-41(56)38(25-31-27-50-37-14-8-7-13-36(31)37)51-39(54)15-16-40(55)53(34-11-5-2-6-12-34)35-18-21-52(22-19-35)20-17-29-9-3-1-4-10-29/h1-14,23-24,26-27,35,38,50H,15-22,25,28H2,(H,51,54)/t38-/m0/s1
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 130n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells by liquid scintillation counting

Bioorg Med Chem 19: 6135-42 (2011)


Article DOI: 10.1016/j.bmc.2011.08.027
BindingDB Entry DOI: 10.7270/Q2B56K4J
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50355377
PNG
(CHEMBL1835845)
Show SMILES FC(F)(F)c1cc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)COCC(=O)N(C2CCN(CCc3ccccc3)CC2)c2ccccc2)cc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C43H42F6N4O5/c44-42(45,46)32-21-30(22-33(24-32)43(47,48)49)26-58-41(56)38(23-31-25-50-37-14-8-7-13-36(31)37)51-39(54)27-57-28-40(55)53(34-11-5-2-6-12-34)35-16-19-52(20-17-35)18-15-29-9-3-1-4-10-29/h1-14,21-22,24-25,35,38,50H,15-20,23,26-28H2,(H,51,54)/t38-/m0/s1
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 400n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells by liquid scintillation counting

Bioorg Med Chem 19: 6135-42 (2011)


Article DOI: 10.1016/j.bmc.2011.08.027
BindingDB Entry DOI: 10.7270/Q2B56K4J
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)		BDBM50008984
PNG
(4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...)
Show SMILES CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
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n/an/a 1.90n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Agonist activity at mu opioid receptor in Hartley guinea pig ileum/longitudinal muscle with myenteric plexus assessed as inhibition of PL-017-induced...

Bioorg Med Chem 19: 6135-42 (2011)


Article DOI: 10.1016/j.bmc.2011.08.027
BindingDB Entry DOI: 10.7270/Q2B56K4J
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)		BDBM50008984
PNG
(4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...)
Show SMILES CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
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n/an/a 7.20n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as inhibition of MVD contraction height

Bioorg Med Chem 19: 6135-42 (2011)


Article DOI: 10.1016/j.bmc.2011.08.027
BindingDB Entry DOI: 10.7270/Q2B56K4J
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)		BDBM50355375
PNG
(CHEMBL1835844)
Show SMILES FC(F)(F)c1cc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCCC(=O)N(C2CCN(CCc3ccccc3)CC2)c2ccccc2)cc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C44H44F6N4O4/c45-43(46,47)33-24-31(25-34(27-33)44(48,49)50)29-58-42(57)39(26-32-28-51-38-15-8-7-14-37(32)38)52-40(55)16-9-17-41(56)54(35-12-5-2-6-13-35)36-19-22-53(23-20-36)21-18-30-10-3-1-4-11-30/h1-8,10-15,24-25,27-28,36,39,51H,9,16-23,26,29H2,(H,52,55)/t39-/m0/s1
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n/an/a 55n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Agonist activity at mu opioid receptor in Hartley guinea pig ileum/longitudinal muscle with myenteric plexus assessed as inhibition of PL-017-induced...

Bioorg Med Chem 19: 6135-42 (2011)


Article DOI: 10.1016/j.bmc.2011.08.027
BindingDB Entry DOI: 10.7270/Q2B56K4J
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)		BDBM50355374
PNG
(CHEMBL1835843)
Show SMILES FC(F)(F)c1cc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCC(=O)N(C2CCN(CCc3ccccc3)CC2)c2ccccc2)cc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C43H42F6N4O4/c44-42(45,46)32-23-30(24-33(26-32)43(47,48)49)28-57-41(56)38(25-31-27-50-37-14-8-7-13-36(31)37)51-39(54)15-16-40(55)53(34-11-5-2-6-12-34)35-18-21-52(22-19-35)20-17-29-9-3-1-4-10-29/h1-14,23-24,26-27,35,38,50H,15-22,25,28H2,(H,51,54)/t38-/m0/s1
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n/an/a 410n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Agonist activity at mu opioid receptor in Hartley guinea pig ileum/longitudinal muscle with myenteric plexus assessed as inhibition of PL-017-induced...

Bioorg Med Chem 19: 6135-42 (2011)


Article DOI: 10.1016/j.bmc.2011.08.027
BindingDB Entry DOI: 10.7270/Q2B56K4J
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM50044777
PNG
(Arginine Vasopressin | Beta-Hypophamine | CHEBI:34...)
Show SMILES N[C@H]1CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
Show InChI InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
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n/an/an/an/a 32n/an/an/an/a


TBA

Assay Description
Biological activity against Oxytocin receptor in rat

Citation and Details
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50406331
PNG
(CHEMBL5286119)
Show SMILES Nc1ccc2cc(oc2c1)S(N)(=O)=O
Show InChI InChI=1S/C8H8N2O3S/c9-6-2-1-5-3-8(14(10,11)12)13-7(5)4-6/h1-4H,9H2,(H2,10,11,12)
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n/an/an/an/a 0.0600n/an/an/an/a


TBA

Assay Description
Biological activity against Oxytocin receptor in rat

Citation and Details
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50406330
PNG
(CHEMBL5271164)
Show SMILES CC(=O)Oc1ccc2cc([nH]c2c1)S(N)(=O)=O
Show InChI InChI=1S/C10H10N2O4S/c1-6(13)16-8-3-2-7-4-10(17(11,14)15)12-9(7)5-8/h2-5,12H,1H3,(H2,11,14,15)
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n/an/an/an/a 220n/an/an/an/a


TBA

Assay Description
Antagonism against Tachykinin receptor 2 in rat vas deferens(RVD)

Citation and Details
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50406329
PNG
(CHEMBL5273426)
Show SMILES CC(=O)Oc1ccc2oc(cc2c1)S(N)(=O)=O
Show InChI InChI=1S/C10H9NO5S/c1-6(12)15-8-2-3-9-7(4-8)5-10(16-9)17(11,13)14/h2-5H,1H3,(H2,11,13,14)
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n/an/an/an/a 0.540n/an/an/an/a


TBA

Assay Description
Antagonism against Tachykinin receptor 2 in rat vas deferens(RVD)

Citation and Details
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50406328
PNG
(CHEMBL5266871)
Show SMILES COc1ccc2cc(oc2c1)S(N)(=O)=O
Show InChI InChI=1S/C9H9NO4S/c1-13-7-3-2-6-4-9(15(10,11)12)14-8(6)5-7/h2-5H,1H3,(H2,10,11,12)
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n/an/an/an/a 7.00E+3n/an/an/an/a


TBA

Assay Description
Antagonism against Tachykinin receptor 2 in rat vas deferens(RVD)

Citation and Details
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50406327
PNG
(CHEMBL5281925)
Show SMILES NS(=O)(=O)c1cc2ccc(O)cc2[nH]1
Show InChI InChI=1S/C8H8N2O3S/c9-14(12,13)8-3-5-1-2-6(11)4-7(5)10-8/h1-4,10-11H,(H2,9,12,13)
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n/an/an/an/a 3.80E+3n/an/an/an/a


TBA

Assay Description
Antagonism against Tachykinin receptor 2 in rat vas deferens(RVD)

Citation and Details
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50205990
PNG
(CHEMBL395429 | OXYTOCIN)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O |r|
Show InChI InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1
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n/an/an/an/a 2.30n/an/an/an/a


TBA

Assay Description
Biological activity against Oxytocin receptor in rat

Citation and Details
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50406326
PNG
(CHEMBL5280014)
Show SMILES COc1ccc2cc(n(C)c2c1)S(N)(=O)=O
Show InChI InChI=1S/C10H12N2O3S/c1-12-9-6-8(15-2)4-3-7(9)5-10(12)16(11,13)14/h3-6H,1-2H3,(H2,11,13,14)
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n/an/an/an/a 0.280n/an/an/an/a


TBA

Assay Description
Antagonism against Tachykinin receptor 2 in rat vas deferens(RVD)

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Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50406325
PNG
(CHEMBL5279634)
Show SMILES COc1ccc2oc(cc2c1)S(N)(=O)=O
Show InChI InChI=1S/C9H9NO4S/c1-13-7-2-3-8-6(4-7)5-9(14-8)15(10,11)12/h2-5H,1H3,(H2,10,11,12)
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n/an/an/an/a 160n/an/an/an/a


TBA

Assay Description
Antagonism against Tachykinin receptor 2 in rat vas deferens(RVD)

Citation and Details
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))		BDBM50044777
PNG
(Arginine Vasopressin | Beta-Hypophamine | CHEBI:34...)
Show SMILES N[C@H]1CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
Show InChI InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
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n/an/an/an/a 11n/an/an/an/a


TBA

Assay Description
Antagonism against Tachykinin receptor 2 in rat vas deferens(RVD)

Citation and Details
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50406324
PNG
(CHEMBL5275543)
Show SMILES NS(=O)(=O)c1cc2cc(O)ccc2o1
Show InChI InChI=1S/C8H7NO4S/c9-14(11,12)8-4-5-3-6(10)1-2-7(5)13-8/h1-4,10H,(H2,9,11,12)
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n/an/an/an/a 0.730n/an/an/an/a


TBA

Assay Description
Biological activity against Oxytocin receptor in rat

Citation and Details
More data for this
Ligand-Target Pair