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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50037672   
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
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50183551
PNG
(CHEMBL413644 | H-Tyr-D-Ala-Gly-Phe-NH-NH-Phe-Asp-N...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)C(=O)N[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(O)=O
Show InChI InChI=1S/C58H71N9O15/c1-6-7-21-41(52(74)64-46(56(79)80)30-38-33-67(57(81)82-58(3,4)5)47-22-15-14-20-40(38)47)61-53(75)42(31-49(70)71)62-54(76)44(28-36-18-12-9-13-19-36)66-65-43(27-35-16-10-8-11-17-35)51(73)59-32-48(69)60-34(2)50(72)63-45(55(77)78)29-37-23-25-39(68)26-24-37/h8-20,22-26,33-34,41-46,65-66,68H,6-7,21,27-32H2,1-5H3,(H,59,73)(H,60,69)(H,61,75)(H,62,76)(H,63,72)(H,64,74)(H,70,71)(H,77,78)(H,79,80)/t34-,41+,42+,43+,44+,45+,46-/m1/s1
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n/an/an/an/a 204n/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

J Med Chem 49: 1773-80 (2006)


Article DOI: 10.1021/jm050851n
BindingDB Entry DOI: 10.7270/Q2FT8MVM
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50183555
PNG
(CHEMBL408832 | H-Tyr-D-Ala-Gly-Phe-NH-NH-Phe-Asp-N...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)C(=O)N[C@H](Cc1cn(C(=O)OC23CC4CC(CC(C4)C2)C3)c2ccccc12)C(O)=O |TLB:72:73:70.71.76:77,THB:72:71:77:78.73.74,74:73:70:76.75.77,74:75:70:78.72.73|
Show InChI InChI=1S/C64H77N9O15/c1-3-4-18-47(58(80)70-52(62(85)86)30-44-36-73(53-19-12-11-17-46(44)53)63(87)88-64-32-41-24-42(33-64)26-43(25-41)34-64)67-59(81)48(31-55(76)77)68-60(82)50(28-39-15-9-6-10-16-39)72-71-49(27-38-13-7-5-8-14-38)57(79)65-35-54(75)66-37(2)56(78)69-51(61(83)84)29-40-20-22-45(74)23-21-40/h5-17,19-23,36-37,41-43,47-52,71-72,74H,3-4,18,24-35H2,1-2H3,(H,65,79)(H,66,75)(H,67,81)(H,68,82)(H,69,78)(H,70,80)(H,76,77)(H,83,84)(H,85,86)/t37-,41?,42?,43?,47+,48+,49+,50+,51+,52-,64?/m1/s1
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n/an/an/an/a 10n/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

J Med Chem 49: 1773-80 (2006)


Article DOI: 10.1021/jm050851n
BindingDB Entry DOI: 10.7270/Q2FT8MVM
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM21015
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1
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n/an/an/an/a 36n/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

J Med Chem 49: 1773-80 (2006)


Article DOI: 10.1021/jm050851n
BindingDB Entry DOI: 10.7270/Q2FT8MVM
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50183559
PNG
(CHEMBL374325 | Tyr-D-Ala-Gly-Phe-NH-NH-Phe-Asp-NMe...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)C(=O)N[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(O)=O
Show InChI InChI=1S/C59H73N9O15/c1-7-8-22-48(54(76)64-46(57(80)81)31-39-34-68(58(82)83-59(3,4)5)47-23-16-15-21-41(39)47)67(6)55(77)44(32-50(71)72)62-53(75)43(29-37-19-13-10-14-20-37)66-65-42(28-36-17-11-9-12-18-36)52(74)60-33-49(70)61-35(2)51(73)63-45(56(78)79)30-38-24-26-40(69)27-25-38/h9-21,23-27,34-35,42-46,48,65-66,69H,7-8,22,28-33H2,1-6H3,(H,60,74)(H,61,70)(H,62,75)(H,63,73)(H,64,76)(H,71,72)(H,78,79)(H,80,81)/t35-,42+,43+,44+,45+,46-,48+/m1/s1
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n/an/an/an/a 0.650n/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

J Med Chem 49: 1773-80 (2006)


Article DOI: 10.1021/jm050851n
BindingDB Entry DOI: 10.7270/Q2FT8MVM
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50183557
PNG
(CHEMBL442483 | H-Tyr-D-Ala-Gly-Phe-NH-NH-Phe-Asp-N...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)C(=O)N[C@@H](Cc1cn(C(C)=O)c2ccccc12)C(O)=O
Show InChI InChI=1S/C55H65N9O14/c1-4-5-19-40(51(72)61-45(55(77)78)28-37-31-64(33(3)65)46-20-13-12-18-39(37)46)58-52(73)41(29-48(68)69)59-53(74)43(26-35-16-10-7-11-17-35)63-62-42(25-34-14-8-6-9-15-34)50(71)56-30-47(67)57-32(2)49(70)60-44(54(75)76)27-36-21-23-38(66)24-22-36/h6-18,20-24,31-32,40-45,62-63,66H,4-5,19,25-30H2,1-3H3,(H,56,71)(H,57,67)(H,58,73)(H,59,74)(H,60,70)(H,61,72)(H,68,69)(H,75,76)(H,77,78)/t32-,40+,41+,42+,43+,44+,45+/m1/s1
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n/an/an/an/a 76n/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

J Med Chem 49: 1773-80 (2006)


Article DOI: 10.1021/jm050851n
BindingDB Entry DOI: 10.7270/Q2FT8MVM
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50183553
PNG
(CHEMBL375412 | H-Tyr-D-Ala-Gly-Phe-NH-NH-Phe-Asp-N...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C53H63N9O13/c1-3-4-18-39(49(69)60-44(53(74)75)27-35-29-54-38-19-12-11-17-37(35)38)57-50(70)40(28-46(65)66)58-51(71)42(25-33-15-9-6-10-16-33)62-61-41(24-32-13-7-5-8-14-32)48(68)55-30-45(64)56-31(2)47(67)59-43(52(72)73)26-34-20-22-36(63)23-21-34/h5-17,19-23,29,31,39-44,54,61-63H,3-4,18,24-28,30H2,1-2H3,(H,55,68)(H,56,64)(H,57,70)(H,58,71)(H,59,67)(H,60,69)(H,65,66)(H,72,73)(H,74,75)/t31-,39+,40+,41+,42+,43+,44-/m1/s1
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n/an/an/an/a 9.80n/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

J Med Chem 49: 1773-80 (2006)


Article DOI: 10.1021/jm050851n
BindingDB Entry DOI: 10.7270/Q2FT8MVM
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50183552
PNG
(CHEMBL412331 | H-Tyr-D-Ala-Gly-Phe-NH-NH-(NMe)Phe-...)
Show SMILES CCCC[C@H](N(C(=O)Nc1ccccc1Cl)C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)N(C)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O)C(=O)N[C@@H](Cc1cn(C(C)=O)c2ccccc12)C(O)=O
Show InChI InChI=1S/C63H71ClN10O15/c1-5-6-24-52(58(82)69-50(62(87)88)33-42-36-73(38(3)75)51-25-16-13-21-44(42)51)74(63(89)70-46-23-15-14-22-45(46)64)60(84)48(34-55(78)79)67-59(83)53(32-40-19-11-8-12-20-40)72(4)71-47(30-39-17-9-7-10-18-39)57(81)65-35-54(77)66-37(2)56(80)68-49(61(85)86)31-41-26-28-43(76)29-27-41/h7-23,25-29,36-37,47-50,52-53,71,76H,5-6,24,30-35H2,1-4H3,(H,65,81)(H,66,77)(H,67,83)(H,68,80)(H,69,82)(H,70,89)(H,78,79)(H,85,86)(H,87,88)/t37-,47+,48+,49+,50+,52+,53+/m1/s1
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n/an/an/an/a 14n/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

J Med Chem 49: 1773-80 (2006)


Article DOI: 10.1021/jm050851n
BindingDB Entry DOI: 10.7270/Q2FT8MVM
More data for this
Ligand-Target Pair