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Compile Data Set for Download or QSAR

Found 22 hits with Last Name = 'tanikella' and Initial = 't'   
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
Type-1 angiotensin II receptor A/B


(RAT)
BDBM50067536
PNG
(5-Hydroxy-2,4-dimethyl-8-[2'-(1H-tetrazol-5-yl)-bi...)
Show SMILES Cc1nc(C)c2c(O)cc(=O)n(Cc3ccc(cc3)-c3ccccc3-c3nnn[nH]3)c2n1
Show InChI InChI=1S/C23H19N7O2/c1-13-21-19(31)11-20(32)30(23(21)25-14(2)24-13)12-15-7-9-16(10-8-15)17-5-3-4-6-18(17)22-26-28-29-27-22/h3-11,31H,12H2,1-2H3,(H,26,27,28,29)
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n/an/a 0.170n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Compound was evaluated for the in vitro inhibition of specific binding of [125I]-A II to Angiotensin II receptor, type 1 from rat adrenal membranes.


J Med Chem 41: 4251-60 (1998)


Article DOI: 10.1021/jm970690q
BindingDB Entry DOI: 10.7270/Q2FB55NK
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/B


(RAT)
BDBM50471877
PNG
(CHEMBL135574)
Show SMILES Cc1nc(CO)nc2n(Cc3ccc(cc3)-c3ccccc3-c3nn[nH]n3)c(=O)cc(O)c12
Show InChI InChI=1S/C23H19N7O3/c1-13-21-18(32)10-20(33)30(23(21)25-19(12-31)24-13)11-14-6-8-15(9-7-14)16-4-2-3-5-17(16)22-26-28-29-27-22/h2-10,31-32H,11-12H2,1H3,(H,26,27,28,29)
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n/an/a 0.410n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Compound was evaluated for the in vitro inhibition of specific binding of [125I]-A II to Angiotensin II receptor, type 1 from rat adrenal membranes.


J Med Chem 41: 4251-60 (1998)


Article DOI: 10.1021/jm970690q
BindingDB Entry DOI: 10.7270/Q2FB55NK
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/B


(RAT)
BDBM50040439
PNG
(2,4-Dimethyl-8-[2'-(1H-tetrazol-5-yl)-biphenyl-4-y...)
Show SMILES Cc1nc(C)c2CCC(=O)N(Cc3ccc(cc3)-c3ccccc3-c3nnn[nH]3)c2n1
Show InChI InChI=1S/C23H21N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-10H,11-13H2,1-2H3,(H,26,27,28,29)
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n/an/a 1.20n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Compound was evaluated for the in vitro inhibition of specific binding of [125I]-A II to Angiotensin II receptor, type 1 from rat adrenal membranes.


J Med Chem 41: 4251-60 (1998)


Article DOI: 10.1021/jm970690q
BindingDB Entry DOI: 10.7270/Q2FB55NK
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/B


(RAT)
BDBM50471878
PNG
(CHEMBL337067)
Show SMILES Cc1nc(C)c2C(O)CC(=O)N(Cc3ccc(cc3)-c3ccccc3-c3nn[nH]n3)c2n1
Show InChI InChI=1S/C23H21N7O2/c1-13-21-19(31)11-20(32)30(23(21)25-14(2)24-13)12-15-7-9-16(10-8-15)17-5-3-4-6-18(17)22-26-28-29-27-22/h3-10,19,31H,11-12H2,1-2H3,(H,26,27,28,29)
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n/an/a 2.30n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Compound was evaluated for the in vitro inhibition of specific binding of [125I]-A II to Angiotensin II receptor, type 1 from rat adrenal membranes.


J Med Chem 41: 4251-60 (1998)


Article DOI: 10.1021/jm970690q
BindingDB Entry DOI: 10.7270/Q2FB55NK
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/B


(RAT)
BDBM50471879
PNG
(CHEMBL135309)
Show SMILES Cc1nc(C)c2ccc(=O)n(Cc3ccc(cc3)-c3ccccc3-c3nn[nH]n3)c2n1
Show InChI InChI=1S/C23H19N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-12H,13H2,1-2H3,(H,26,27,28,29)
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n/an/a 6.5n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Compound was evaluated for the in vitro inhibition of specific binding of [125I]-A II to Angiotensin II receptor, type 1 from rat adrenal membranes.


J Med Chem 41: 4251-60 (1998)


Article DOI: 10.1021/jm970690q
BindingDB Entry DOI: 10.7270/Q2FB55NK
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50177595
PNG
((2S)-5-amino-2-{[(2S)-1-{[(4R,7S,10S,13S,16R)-13-[...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@@H](C)CC)[C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)cc1 |r|
Show InChI InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Antagonism of OT-induced response at OT receptor in rat uterine strips


Bioorg Med Chem Lett 16: 954-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.107
BindingDB Entry DOI: 10.7270/Q27945GR
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))
BDBM50177593
PNG
((5H,11H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10-yl)...)
Show SMILES Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cccn3Cc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C23H19ClN4O/c1-16-10-12-28(25-16)18-8-9-20(21(24)13-18)23(29)27-15-19-6-4-11-26(19)14-17-5-2-3-7-22(17)27/h2-13H,14-15H2,1H3
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n/an/a 80n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V2 receptor transfected in LV2 cells


Bioorg Med Chem Lett 16: 954-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.107
BindingDB Entry DOI: 10.7270/Q27945GR
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))
BDBM50177599
PNG
(CHEMBL202447 | [2-chloro-4-(3-methyl-pyrazol-1-yl)...)
Show SMILES Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cccnc3Nc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C23H18ClN5O/c1-15-10-12-29(27-15)17-8-9-18(19(24)13-17)23(30)28-14-16-5-4-11-25-22(16)26-20-6-2-3-7-21(20)28/h2-13H,14H2,1H3,(H,25,26)
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n/an/a 91.5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V2 receptor transfected in LV2 cells


Bioorg Med Chem Lett 16: 954-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.107
BindingDB Entry DOI: 10.7270/Q27945GR
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))
BDBM50177591
PNG
(CHEMBL203513 | [2-chloro-4-(1-methyl-1H-pyrazol-3-...)
Show SMILES Cn1ccc(n1)-c1ccc(C(=O)N2Cc3cccnc3Nc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C23H18ClN5O/c1-28-12-10-19(27-28)15-8-9-17(18(24)13-15)23(30)29-14-16-5-4-11-25-22(16)26-20-6-2-3-7-21(20)29/h2-13H,14H2,1H3,(H,25,26)
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n/an/a 183n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V2 receptor transfected in LV2 cells


Bioorg Med Chem Lett 16: 954-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.107
BindingDB Entry DOI: 10.7270/Q27945GR
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))
BDBM50177597
PNG
(CHEMBL203739 | [2-bromo-4-(3-methyl-pyrazol-1-yl)-...)
Show SMILES Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cccnc3Nc3ccccc23)c(Br)c1
Show InChI InChI=1S/C23H18BrN5O/c1-15-10-12-29(27-15)17-8-9-18(19(24)13-17)23(30)28-14-16-5-4-11-25-22(16)26-20-6-2-3-7-21(20)28/h2-13H,14H2,1H3,(H,25,26)
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n/an/a 296n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V2 receptor transfected in LV2 cells


Bioorg Med Chem Lett 16: 954-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.107
BindingDB Entry DOI: 10.7270/Q27945GR
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))
BDBM50177594
PNG
(CHEMBL381763 | [2-chloro-4-(5-methyl-pyrazol-1-yl)...)
Show SMILES Cc1ccnn1-c1ccc(C(=O)N2Cc3cccnc3Nc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C23H18ClN5O/c1-15-10-12-26-29(15)17-8-9-18(19(24)13-17)23(30)28-14-16-5-4-11-25-22(16)27-20-6-2-3-7-21(20)28/h2-13H,14H2,1H3,(H,25,27)
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Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V2 receptor transfected in LV2 cells


Bioorg Med Chem Lett 16: 954-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.107
BindingDB Entry DOI: 10.7270/Q27945GR
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))
BDBM50177598
PNG
((5,11-dihydro-benzo[b]pyrido[2,3-e][1,4]diazepin-6...)
Show SMILES Cc1ccnn1-c1ccc(C(=O)N2Cc3cccnc3Nc3ccccc23)c(c1)C(F)(F)F
Show InChI InChI=1S/C24H18F3N5O/c1-15-10-12-29-32(15)17-8-9-18(19(13-17)24(25,26)27)23(33)31-14-16-5-4-11-28-22(16)30-20-6-2-3-7-21(20)31/h2-13H,14H2,1H3,(H,28,30)
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n/an/a 413n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V2 receptor transfected in LV2 cells


Bioorg Med Chem Lett 16: 954-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.107
BindingDB Entry DOI: 10.7270/Q27945GR
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))
BDBM50177600
PNG
(CHEMBL205013 | [2-chloro-4-(3-methyl-pyrazol-1-yl)...)
Show SMILES CN1c2ccccc2N(Cc2cccnc12)C(=O)c1ccc(cc1Cl)-n1ccc(C)n1
Show InChI InChI=1S/C24H20ClN5O/c1-16-11-13-30(27-16)18-9-10-19(20(25)14-18)24(31)29-15-17-6-5-12-26-23(17)28(2)21-7-3-4-8-22(21)29/h3-14H,15H2,1-2H3
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n/an/a 475n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V2 receptor transfected in LV2 cells


Bioorg Med Chem Lett 16: 954-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.107
BindingDB Entry DOI: 10.7270/Q27945GR
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))
BDBM50177592
PNG
((5,11-dihydro-benzo[b]pyrido[2,3-e][1,4]diazepin-6...)
Show SMILES Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cccnc3Nc3ccccc23)c(c1)C(F)(F)F
Show InChI InChI=1S/C24H18F3N5O/c1-15-10-12-32(30-15)17-8-9-18(19(13-17)24(25,26)27)23(33)31-14-16-5-4-11-28-22(16)29-20-6-2-3-7-21(20)31/h2-13H,14H2,1H3,(H,28,29)
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n/an/a 493n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V2 receptor transfected in LV2 cells


Bioorg Med Chem Lett 16: 954-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.107
BindingDB Entry DOI: 10.7270/Q27945GR
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50177593
PNG
((5H,11H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10-yl)...)
Show SMILES Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cccn3Cc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C23H19ClN4O/c1-16-10-12-28(25-16)18-8-9-20(21(24)13-18)23(29)27-15-19-6-4-11-26(19)14-17-5-2-3-7-22(17)27/h2-13H,14-15H2,1H3
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n/an/a 778n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V1a receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 954-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.107
BindingDB Entry DOI: 10.7270/Q27945GR
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))
BDBM50177601
PNG
((5,11-dihydro-benzo[b]pyrido[2,3-e][1,4]diazepin-6...)
Show SMILES Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cccnc3Nc3ccccc23)c(F)c1
Show InChI InChI=1S/C23H18FN5O/c1-15-10-12-29(27-15)17-8-9-18(19(24)13-17)23(30)28-14-16-5-4-11-25-22(16)26-20-6-2-3-7-21(20)28/h2-13H,14H2,1H3,(H,25,26)
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n/an/a 933n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V2 receptor transfected in LV2 cells


Bioorg Med Chem Lett 16: 954-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.107
BindingDB Entry DOI: 10.7270/Q27945GR
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50177592
PNG
((5,11-dihydro-benzo[b]pyrido[2,3-e][1,4]diazepin-6...)
Show SMILES Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cccnc3Nc3ccccc23)c(c1)C(F)(F)F
Show InChI InChI=1S/C24H18F3N5O/c1-15-10-12-32(30-15)17-8-9-18(19(13-17)24(25,26)27)23(33)31-14-16-5-4-11-28-22(16)29-20-6-2-3-7-21(20)31/h2-13H,14H2,1H3,(H,28,29)
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n/an/a 1.26E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Antagonism of OT-induced response at OT receptor in rat uterine strips


Bioorg Med Chem Lett 16: 954-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.107
BindingDB Entry DOI: 10.7270/Q27945GR
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50177591
PNG
(CHEMBL203513 | [2-chloro-4-(1-methyl-1H-pyrazol-3-...)
Show SMILES Cn1ccc(n1)-c1ccc(C(=O)N2Cc3cccnc3Nc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C23H18ClN5O/c1-28-12-10-19(27-28)15-8-9-17(18(24)13-15)23(30)29-14-16-5-4-11-25-22(16)26-20-6-2-3-7-21(20)29/h2-13H,14H2,1H3,(H,25,26)
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n/an/a 1.78E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V1a receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 954-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.107
BindingDB Entry DOI: 10.7270/Q27945GR
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50177592
PNG
((5,11-dihydro-benzo[b]pyrido[2,3-e][1,4]diazepin-6...)
Show SMILES Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cccnc3Nc3ccccc23)c(c1)C(F)(F)F
Show InChI InChI=1S/C24H18F3N5O/c1-15-10-12-32(30-15)17-8-9-18(19(13-17)24(25,26)27)23(33)31-14-16-5-4-11-28-22(16)29-20-6-2-3-7-21(20)31/h2-13H,14H2,1H3,(H,28,29)
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n/an/a 5.95E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V1a receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 954-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.107
BindingDB Entry DOI: 10.7270/Q27945GR
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(RAT)
BDBM50177592
PNG
((5,11-dihydro-benzo[b]pyrido[2,3-e][1,4]diazepin-6...)
Show SMILES Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cccnc3Nc3ccccc23)c(c1)C(F)(F)F
Show InChI InChI=1S/C24H18F3N5O/c1-15-10-12-32(30-15)17-8-9-18(19(13-17)24(25,26)27)23(33)31-14-16-5-4-11-28-22(16)29-20-6-2-3-7-21(20)31/h2-13H,14H2,1H3,(H,28,29)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Antagonism of AVP-induced response at V1a receptor in isolated rat tail arteries


Bioorg Med Chem Lett 16: 954-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.107
BindingDB Entry DOI: 10.7270/Q27945GR
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))
BDBM50177592
PNG
((5,11-dihydro-benzo[b]pyrido[2,3-e][1,4]diazepin-6...)
Show SMILES Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cccnc3Nc3ccccc23)c(c1)C(F)(F)F
Show InChI InChI=1S/C24H18F3N5O/c1-15-10-12-32(30-15)17-8-9-18(19(13-17)24(25,26)27)23(33)31-14-16-5-4-11-28-22(16)29-20-6-2-3-7-21(20)31/h2-13H,14H2,1H3,(H,28,29)
PDB

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n/an/an/an/a 1.67n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding to human V2 receptor expressed in LV2 cells by cAMP production


Bioorg Med Chem Lett 16: 954-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.107
BindingDB Entry DOI: 10.7270/Q27945GR
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))
BDBM50177593
PNG
((5H,11H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10-yl)...)
Show SMILES Cc1ccn(n1)-c1ccc(C(=O)N2Cc3cccn3Cc3ccccc23)c(Cl)c1
Show InChI InChI=1S/C23H19ClN4O/c1-16-10-12-28(25-16)18-8-9-20(21(24)13-18)23(29)27-15-19-6-4-11-26(19)14-17-5-2-3-7-22(17)27/h2-13H,14-15H2,1H3
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Article
PubMed
n/an/an/an/a 0.740n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding to human V2 receptor expressed in LV2 cells by cAMP production


Bioorg Med Chem Lett 16: 954-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.107
BindingDB Entry DOI: 10.7270/Q27945GR
More data for this
Ligand-Target Pair