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PubMed code 15857144

Compile data set for download or QSAR
Found 10 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
AVPR1A


(RAT)
BDBM50166224
PNG
(CHEMBL410567 | Vasopressin Analogue)
Show SMILES COc1ccc(C[C@@H](NC(=O)CCCc2ccc(cc2)N=[N+]=[N-])C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(N)=O)cc1
Show InChI InChI=1S/C64H85IN20O13/c1-98-41-23-18-38(19-24-41)33-47(76-54(89)15-5-11-36-16-21-40(22-17-36)83-84-73)58(93)81-48(32-37-9-3-2-4-10-37)59(94)77-44(25-27-52(66)87)57(92)82-49(35-53(67)88)60(95)79-45(13-7-29-75-64(71)72)62(97)85-30-8-14-50(85)61(96)78-43(12-6-28-74-63(69)70)56(91)80-46(55(68)90)34-39-20-26-51(86)42(65)31-39/h2-4,9-10,16-24,26,31,43-50,86H,5-8,11-15,25,27-30,32-35H2,1H3,(H2,66,87)(H2,67,88)(H2,68,90)(H,76,89)(H,77,94)(H,78,96)(H,79,95)(H,80,91)(H,81,93)(H,82,92)(H4,69,70,74)(H4,71,72,75)/t43-,44-,45-,46-,47+,48-,49-,50+/m0/s1
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0.180n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity against rat vasopressin V1a receptor


J Med Chem 48: 3379-88 (2005)


Article DOI: 10.1021/jm040871+
BindingDB Entry DOI: 10.7270/Q2SJ1MDG
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50166219
PNG
(CHEMBL264101 | Vasopressin Analogue)
Show SMILES NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(cc1)C(=O)c1ccccc1)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(N)=O
Show InChI InChI=1S/C68H84IN17O13/c69-45-33-42(24-28-54(45)87)36-49(59(72)92)83-60(93)46(19-10-30-77-67(73)74)81-65(98)53-21-12-32-86(53)66(99)48(20-11-31-78-68(75)76)82-64(97)52(38-56(71)89)85-61(94)47(27-29-55(70)88)80-63(96)51(34-39-13-4-1-5-14-39)84-62(95)50(79-57(90)37-40-15-6-2-7-16-40)35-41-22-25-44(26-23-41)58(91)43-17-8-3-9-18-43/h1-9,13-18,22-26,28,33,46-53,87H,10-12,19-21,27,29-32,34-38H2,(H2,70,88)(H2,71,89)(H2,72,92)(H,79,90)(H,80,96)(H,81,98)(H,82,97)(H,83,93)(H,84,95)(H,85,94)(H4,73,74,77)(H4,75,76,78)/t46-,47-,48-,49-,50+,51-,52-,53+/m0/s1
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0.800n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity against human vasopressin V1a receptor expressed in CHO cells


J Med Chem 48: 3379-88 (2005)


Article DOI: 10.1021/jm040871+
BindingDB Entry DOI: 10.7270/Q2SJ1MDG
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50166225
PNG
(CHEMBL410401 | Vasopressin Analogue)
Show SMILES NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)C(=O)c1ccccc1)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(N)=O
Show InChI InChI=1S/C68H84IN17O13/c69-45-33-42(24-28-54(45)87)36-49(59(72)92)83-60(93)46(19-10-30-77-67(73)74)81-65(98)53-21-12-32-86(53)66(99)48(20-11-31-78-68(75)76)82-64(97)52(38-56(71)89)85-61(94)47(27-29-55(70)88)80-63(96)51(34-39-13-4-1-5-14-39)84-62(95)50(79-57(90)37-40-15-6-2-7-16-40)35-41-22-25-44(26-23-41)58(91)43-17-8-3-9-18-43/h1-9,13-18,22-26,28,33,46-53,87H,10-12,19-21,27,29-32,34-38H2,(H2,70,88)(H2,71,89)(H2,72,92)(H,79,90)(H,80,96)(H,81,98)(H,82,97)(H,83,93)(H,84,95)(H,85,94)(H4,73,74,77)(H4,75,76,78)/t46-,47-,48-,49-,50-,51-,52-,53+/m0/s1
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2.5n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity against human vasopressin V1a receptor expressed in CHO cells


J Med Chem 48: 3379-88 (2005)


Article DOI: 10.1021/jm040871+
BindingDB Entry DOI: 10.7270/Q2SJ1MDG
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50166223
PNG
(CHEMBL265137 | Vasopressin Analogue)
Show SMILES COc1ccc(C[C@@H](NC(=O)c2ccc(cc2)C(=O)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(N)=O)cc1
Show InChI InChI=1S/C68H84IN17O14/c1-100-44-25-18-39(19-26-44)35-50(83-59(92)43-23-21-42(22-24-43)57(90)41-13-6-3-7-14-41)63(96)84-51(34-38-11-4-2-5-12-38)62(95)79-47(27-29-55(70)88)61(94)85-52(37-56(71)89)64(97)81-48(16-9-31-78-68(75)76)66(99)86-32-10-17-53(86)65(98)80-46(15-8-30-77-67(73)74)60(93)82-49(58(72)91)36-40-20-28-54(87)45(69)33-40/h2-7,11-14,18-26,28,33,46-53,87H,8-10,15-17,27,29-32,34-37H2,1H3,(H2,70,88)(H2,71,89)(H2,72,91)(H,79,95)(H,80,98)(H,81,97)(H,82,93)(H,83,92)(H,84,96)(H,85,94)(H4,73,74,77)(H4,75,76,78)/t46-,47-,48-,49-,50+,51-,52-,53+/m0/s1
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18n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity against human vasopressin V1a receptor expressed in CHO cells


J Med Chem 48: 3379-88 (2005)


Article DOI: 10.1021/jm040871+
BindingDB Entry DOI: 10.7270/Q2SJ1MDG
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50166218
PNG
((2S)-2-[(2S)-2-[(2R)-2-azaniumyl-3-(4-benzoylpheny...)
Show SMILES NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]([NH3+])Cc1ccc(cc1)C(=O)c1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(N)=O
Show InChI InChI=1S/C60H78IN17O12/c61-38-28-35(19-23-47(38)79)31-43(51(65)83)75-53(85)40(14-7-25-70-59(66)67)73-57(89)46-16-9-27-78(46)58(90)42(15-8-26-71-60(68)69)74-56(88)45(32-49(64)81)77-54(86)41(22-24-48(63)80)72-55(87)44(30-33-10-3-1-4-11-33)76-52(84)39(62)29-34-17-20-37(21-18-34)50(82)36-12-5-2-6-13-36/h1-6,10-13,17-21,23,28,39-46,79H,7-9,14-16,22,24-27,29-32,62H2,(H2,63,80)(H2,64,81)(H2,65,83)(H,72,87)(H,73,89)(H,74,88)(H,75,85)(H,76,84)(H,77,86)(H4,66,67,70)(H4,68,69,71)/p+1/t39-,40+,41+,42+,43+,44+,45+,46-/m1/s1
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20n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity against human vasopressin V1a receptor expressed in CHO cells


J Med Chem 48: 3379-88 (2005)


Article DOI: 10.1021/jm040871+
BindingDB Entry DOI: 10.7270/Q2SJ1MDG
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50166222
PNG
(CHEMBL410673 | Vasopressin Analogue)
Show SMILES CC(=O)N[C@H](Cc1ccc(cc1)C(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(N)=O
Show InChI InChI=1S/C62H80IN17O13/c1-34(81)73-45(31-36-18-21-39(22-19-36)52(85)38-13-6-3-7-14-38)56(89)78-46(30-35-11-4-2-5-12-35)57(90)74-42(23-25-50(64)83)55(88)79-47(33-51(65)84)58(91)76-43(16-9-27-72-62(69)70)60(93)80-28-10-17-48(80)59(92)75-41(15-8-26-71-61(67)68)54(87)77-44(53(66)86)32-37-20-24-49(82)40(63)29-37/h2-7,11-14,18-22,24,29,41-48,82H,8-10,15-17,23,25-28,30-33H2,1H3,(H2,64,83)(H2,65,84)(H2,66,86)(H,73,81)(H,74,90)(H,75,92)(H,76,91)(H,77,87)(H,78,89)(H,79,88)(H4,67,68,71)(H4,69,70,72)/t41-,42-,43-,44-,45+,46-,47-,48+/m0/s1
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24n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity against human vasopressin V1a receptor expressed in CHO cells


J Med Chem 48: 3379-88 (2005)


Article DOI: 10.1021/jm040871+
BindingDB Entry DOI: 10.7270/Q2SJ1MDG
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50166227
PNG
(CHEMBL439430 | Vasopressin Analogue)
Show SMILES COc1ccc(C[C@@H](NC(=O)CNC(=O)c2ccc(cc2)C(=O)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(N)=O)cc1
Show InChI InChI=1S/C70H87IN16O15/c1-102-46-26-19-41(20-27-46)36-52(80-59(91)39-79-62(94)45-24-22-44(23-25-45)60(92)43-14-6-3-7-15-43)65(97)85-53(35-40-12-4-2-5-13-40)66(98)81-49(28-30-57(73)89)64(96)86-54(38-58(74)90)67(99)83-50(16-8-9-31-72)69(101)87-33-11-18-55(87)68(100)82-48(17-10-32-78-70(76)77)63(95)84-51(61(75)93)37-42-21-29-56(88)47(71)34-42/h2-7,12-15,19-27,29,34,48-55,88H,8-11,16-18,28,30-33,35-39,72H2,1H3,(H2,73,89)(H2,74,90)(H2,75,93)(H,79,94)(H,80,91)(H,81,98)(H,82,100)(H,83,99)(H,84,95)(H,85,97)(H,86,96)(H4,76,77,78)/t48-,49-,50-,51-,52+,53-,54-,55+/m0/s1
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115n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity against human vasopressin V1a receptor expressed in CHO cells


J Med Chem 48: 3379-88 (2005)


Article DOI: 10.1021/jm040871+
BindingDB Entry DOI: 10.7270/Q2SJ1MDG
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50166220
PNG
((2S)-2-[(2S)-2-[(2S)-2-azaniumyl-3-(4-benzoylpheny...)
Show SMILES NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])Cc1ccc(cc1)C(=O)c1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(N)=O
Show InChI InChI=1S/C60H78IN17O12/c61-38-28-35(19-23-47(38)79)31-43(51(65)83)75-53(85)40(14-7-25-70-59(66)67)73-57(89)46-16-9-27-78(46)58(90)42(15-8-26-71-60(68)69)74-56(88)45(32-49(64)81)77-54(86)41(22-24-48(63)80)72-55(87)44(30-33-10-3-1-4-11-33)76-52(84)39(62)29-34-17-20-37(21-18-34)50(82)36-12-5-2-6-13-36/h1-6,10-13,17-21,23,28,39-46,79H,7-9,14-16,22,24-27,29-32,62H2,(H2,63,80)(H2,64,81)(H2,65,83)(H,72,87)(H,73,89)(H,74,88)(H,75,85)(H,76,84)(H,77,86)(H4,66,67,70)(H4,68,69,71)/p+1/t39-,40-,41-,42-,43-,44-,45-,46+/m0/s1
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148n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity against human vasopressin V1a receptor expressed in CHO cells


J Med Chem 48: 3379-88 (2005)


Article DOI: 10.1021/jm040871+
BindingDB Entry DOI: 10.7270/Q2SJ1MDG
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50166226
PNG
((2S)-2-[(2S)-2-[(2R)-2-[2-azaniumyl-3-(4-benzoylph...)
Show SMILES COc1ccc(C[C@@H](NC(=O)C([NH3+])Cc2ccc(cc2)C(=O)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(N)=O)cc1
Show InChI InChI=1S/C70H89IN18O14/c1-103-45-25-20-41(21-26-45)36-52(86-61(95)47(72)34-40-18-23-44(24-19-40)59(93)43-13-6-3-7-14-43)65(99)87-53(35-39-11-4-2-5-12-39)64(98)82-49(27-29-57(73)91)63(97)88-54(38-58(74)92)66(100)84-50(16-9-31-81-70(78)79)68(102)89-32-10-17-55(89)67(101)83-48(15-8-30-80-69(76)77)62(96)85-51(60(75)94)37-42-22-28-56(90)46(71)33-42/h2-7,11-14,18-26,28,33,47-55,90H,8-10,15-17,27,29-32,34-38,72H2,1H3,(H2,73,91)(H2,74,92)(H2,75,94)(H,82,98)(H,83,101)(H,84,100)(H,85,96)(H,86,95)(H,87,99)(H,88,97)(H4,76,77,80)(H4,78,79,81)/p+1/t47?,48-,49-,50-,51-,52+,53-,54-,55+/m0/s1
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462n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity against human vasopressin V1a receptor expressed in CHO cells


J Med Chem 48: 3379-88 (2005)


Article DOI: 10.1021/jm040871+
BindingDB Entry DOI: 10.7270/Q2SJ1MDG
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50166221
PNG
(CHEMBL408657 | Vasopressin Analogue)
Show SMILES CC(=O)N[C@@H](Cc1ccc(cc1)C(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(N)=O
Show InChI InChI=1S/C62H80IN17O13/c1-34(81)73-45(31-36-18-21-39(22-19-36)52(85)38-13-6-3-7-14-38)56(89)78-46(30-35-11-4-2-5-12-35)57(90)74-42(23-25-50(64)83)55(88)79-47(33-51(65)84)58(91)76-43(16-9-27-72-62(69)70)60(93)80-28-10-17-48(80)59(92)75-41(15-8-26-71-61(67)68)54(87)77-44(53(66)86)32-37-20-24-49(82)40(63)29-37/h2-7,11-14,18-22,24,29,41-48,82H,8-10,15-17,23,25-28,30-33H2,1H3,(H2,64,83)(H2,65,84)(H2,66,86)(H,73,81)(H,74,90)(H,75,92)(H,76,91)(H,77,87)(H,78,89)(H,79,88)(H4,67,68,71)(H4,69,70,72)/t41-,42-,43-,44-,45-,46-,47-,48+/m0/s1
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1.49E+3n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity against human vasopressin V1a receptor expressed in CHO cells


J Med Chem 48: 3379-88 (2005)


Article DOI: 10.1021/jm040871+
BindingDB Entry DOI: 10.7270/Q2SJ1MDG
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%