Found 7 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Vasopressin V2 receptor
(Homo sapiens (Human)) | BDBM50291823
(19-Benzyl-13-carbamoylmethyl-22-(4-ethoxy-benzyl)-...)Show SMILES [#6]-[#6]-[#8]-c1ccc(-[#6]-[#6@@H]-2-[#7]-[#6](=O)-[#6]C3([#6]-[#6]-[#6]-[#6]-[#6]3)[#16]-[#16]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-c3ccccc3)-[#7]-[#6]-2=O)-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O)cc1 Show InChI InChI=1S/C52H79N15O10S2/c1-4-77-33-19-17-32(18-20-33)26-36-45(72)64-37(25-31-13-7-5-8-14-31)47(74)67-42(30(2)3)49(76)65-38(27-40(53)68)46(73)66-39(29-78-79-52(28-41(69)61-36)21-9-6-10-22-52)48(75)63-35(16-12-24-60-51(57)58)44(71)62-34(43(54)70)15-11-23-59-50(55)56/h5,7-8,13-14,17-20,30,34-39,42H,4,6,9-12,15-16,21-29H2,1-3H3,(H2,53,68)(H2,54,70)(H,61,69)(H,62,71)(H,63,75)(H,64,72)(H,65,76)(H,66,73)(H,67,74)(H4,55,56,59)(H4,57,58,60)/t34-,35-,36-,37+,38+,39+,42-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Smith Kline & French Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity of compound towards Vasopressin receptor by binding [3H]-LVP to dog renal medullary preparation. |
J Med Chem 32: 880-4 (1989)
BindingDB Entry DOI: 10.7270/Q2ZK5FNZ |
More data for this
Ligand-Target Pair | |
Vasopressin V2 receptor
(Homo sapiens (Human)) | BDBM50291822
(19-Benzyl-13-carbamoylmethyl-22-(4-ethoxy-benzyl)-...)Show SMILES CCOc1ccc(C[C@@H]2NC(=O)CC3(CC[C@H](C)CC3)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O)cc1 |wU:23.55,63.66,8.7,35.52,wD:59.63,27.28,39.40,16.16,(-5.31,-11.46,;-4.28,-10.32,;-2.76,-10.65,;-1.74,-9.49,;-2.21,-8.02,;-1.19,-6.88,;.33,-7.21,;1.36,-6.06,;2.87,-6.37,;2.8,-7.92,;3.18,-9.41,;1.77,-10.02,;4.03,-10.7,;5.22,-11.67,;6.1,-12.82,;5.32,-14.16,;3.78,-14.16,;3.01,-15.49,;3.01,-12.82,;3.78,-11.49,;7.04,-12.52,;8.2,-12.31,;9.69,-11.9,;10.98,-11.07,;11.95,-9.86,;12.49,-8.42,;14.01,-8.74,;12.58,-6.88,;14.12,-6.73,;15.31,-6.39,;15.75,-4.92,;16.34,-7.53,;12.18,-5.4,;11.34,-4.11,;12.49,-3.08,;10.14,-3.13,;8.71,-2.59,;7.18,-2.5,;6.97,-1.41,;5.68,-2.9,;5.06,-1.49,;5.96,-.24,;7.49,-.4,;8.39,.84,;7.77,2.25,;6.24,2.41,;5.33,1.16,;4.39,-3.74,;3.42,-4.94,;2.08,-4.17,;10.93,-1.8,;12.46,-1.8,;10.14,-.47,;12.02,-12.21,;11.53,-13.67,;13.44,-12.84,;12.3,-13.87,;12.93,-15.27,;14.47,-15.1,;14.77,-13.59,;16.19,-12.96,;16.33,-11.42,;17.43,-13.86,;18.83,-13.22,;18.99,-11.68,;20.39,-11.05,;20.53,-9.51,;21.94,-8.88,;22.11,-7.35,;20.85,-6.45,;23.51,-6.71,;20.09,-14.12,;19.94,-15.65,;21.6,-13.47,;23.16,-13.81,;23.35,-15.31,;22.22,-16.34,;24.82,-15.62,;.8,-8.67,;-.23,-9.82,)| Show InChI InChI=1S/C53H81N15O10S2/c1-5-78-34-17-15-33(16-18-34)26-37-46(73)65-38(25-32-11-7-6-8-12-32)48(75)68-43(30(2)3)50(77)66-39(27-41(54)69)47(74)67-40(29-79-80-53(28-42(70)62-37)21-19-31(4)20-22-53)49(76)64-36(14-10-24-61-52(58)59)45(72)63-35(44(55)71)13-9-23-60-51(56)57/h6-8,11-12,15-18,30-31,35-40,43H,5,9-10,13-14,19-29H2,1-4H3,(H2,54,69)(H2,55,71)(H,62,70)(H,63,72)(H,64,76)(H,65,73)(H,66,77)(H,67,74)(H,68,75)(H4,56,57,60)(H4,58,59,61)/t31?,35-,36-,37-,38-,39-,40+,43-,53?/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Smith Kline & French Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity of compound towards Vasopressin receptor by binding [3H]-LVP to dog renal medullary preparation. |
J Med Chem 32: 880-4 (1989)
BindingDB Entry DOI: 10.7270/Q2ZK5FNZ |
More data for this
Ligand-Target Pair | |
Vasopressin V2 receptor
(Homo sapiens (Human)) | BDBM50291821
(1-[19-Benzyl-13-carbamoylmethyl-22-(4-ethoxy-benzy...)Show SMILES CCOc1ccc(C[C@@H]2NC(=O)CC3(CCC(C)CC3)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)cc1 |wU:23.55,63.66,8.7,35.52,wD:59.63,27.28,39.40,(-7.06,-8.94,;-6.04,-7.8,;-4.53,-8.13,;-3.51,-6.99,;-3.98,-5.52,;-2.95,-4.36,;-1.43,-4.68,;-.41,-3.54,;1.1,-3.87,;1.02,-5.4,;1.4,-6.89,;.01,-7.52,;2.26,-8.17,;3.45,-9.15,;2.01,-8.96,;1.24,-10.29,;2.01,-11.64,;1.24,-12.97,;3.54,-11.64,;4.31,-10.29,;5.26,-9.99,;6.42,-9.78,;7.92,-9.38,;9.2,-8.55,;10.17,-7.34,;10.71,-5.92,;12.22,-6.24,;10.8,-4.38,;12.34,-4.22,;13.52,-3.89,;13.97,-2.43,;14.55,-5.01,;10.41,-2.89,;9.57,-1.59,;10.71,-.57,;8.36,-.64,;6.93,-.08,;5.4,-.01,;5.2,1.09,;3.91,-.4,;3.28,1.02,;4.19,2.25,;5.71,2.09,;6.61,3.34,;5.99,4.74,;4.47,4.9,;3.54,3.67,;2.61,-1.24,;1.65,-2.43,;.31,-1.66,;9.14,.71,;10.68,.71,;8.36,2.04,;10.24,-9.69,;9.76,-11.15,;11.65,-10.31,;10.52,-11.34,;11.15,-12.76,;12.68,-12.57,;12.99,-11.08,;14.4,-10.43,;14.55,-8.89,;15.64,-11.34,;17.04,-10.71,;17.2,-9.17,;18.6,-8.55,;18.75,-7.01,;20.15,-6.38,;20.31,-4.85,;19.06,-3.94,;21.7,-4.2,;18.29,-11.59,;19.69,-10.96,;18.13,-13.13,;-.97,-6.15,;-1.99,-7.29,)| Show InChI InChI=1S/C52H76N12O10S2/c1-5-74-34-17-15-33(16-18-34)26-36-45(68)60-37(25-32-11-7-6-8-12-32)47(70)63-43(30(2)3)49(72)61-38(27-41(53)65)46(69)62-39(29-75-76-52(28-42(66)58-36)21-19-31(4)20-22-52)50(73)64-24-10-14-40(64)48(71)59-35(44(54)67)13-9-23-57-51(55)56/h6-8,11-12,15-18,30-31,35-40,43H,5,9-10,13-14,19-29H2,1-4H3,(H2,53,65)(H2,54,67)(H,58,66)(H,59,71)(H,60,68)(H,61,72)(H,62,69)(H,63,70)(H4,55,56,57)/t31?,35-,36-,37+,38+,39+,40-,43-,52?/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.990 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Smith Kline & French Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity of compound towards Vasopressin receptor by binding [3H]-LVP to dog renal medullary preparation. |
J Med Chem 32: 880-4 (1989)
BindingDB Entry DOI: 10.7270/Q2ZK5FNZ |
More data for this
Ligand-Target Pair | |
Vasopressin V2 receptor
(Homo sapiens (Human)) | BDBM50291821
(1-[19-Benzyl-13-carbamoylmethyl-22-(4-ethoxy-benzy...)Show SMILES CCOc1ccc(C[C@@H]2NC(=O)CC3(CCC(C)CC3)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)cc1 |wU:23.55,63.66,8.7,35.52,wD:59.63,27.28,39.40,(-7.06,-8.94,;-6.04,-7.8,;-4.53,-8.13,;-3.51,-6.99,;-3.98,-5.52,;-2.95,-4.36,;-1.43,-4.68,;-.41,-3.54,;1.1,-3.87,;1.02,-5.4,;1.4,-6.89,;.01,-7.52,;2.26,-8.17,;3.45,-9.15,;2.01,-8.96,;1.24,-10.29,;2.01,-11.64,;1.24,-12.97,;3.54,-11.64,;4.31,-10.29,;5.26,-9.99,;6.42,-9.78,;7.92,-9.38,;9.2,-8.55,;10.17,-7.34,;10.71,-5.92,;12.22,-6.24,;10.8,-4.38,;12.34,-4.22,;13.52,-3.89,;13.97,-2.43,;14.55,-5.01,;10.41,-2.89,;9.57,-1.59,;10.71,-.57,;8.36,-.64,;6.93,-.08,;5.4,-.01,;5.2,1.09,;3.91,-.4,;3.28,1.02,;4.19,2.25,;5.71,2.09,;6.61,3.34,;5.99,4.74,;4.47,4.9,;3.54,3.67,;2.61,-1.24,;1.65,-2.43,;.31,-1.66,;9.14,.71,;10.68,.71,;8.36,2.04,;10.24,-9.69,;9.76,-11.15,;11.65,-10.31,;10.52,-11.34,;11.15,-12.76,;12.68,-12.57,;12.99,-11.08,;14.4,-10.43,;14.55,-8.89,;15.64,-11.34,;17.04,-10.71,;17.2,-9.17,;18.6,-8.55,;18.75,-7.01,;20.15,-6.38,;20.31,-4.85,;19.06,-3.94,;21.7,-4.2,;18.29,-11.59,;19.69,-10.96,;18.13,-13.13,;-.97,-6.15,;-1.99,-7.29,)| Show InChI InChI=1S/C52H76N12O10S2/c1-5-74-34-17-15-33(16-18-34)26-36-45(68)60-37(25-32-11-7-6-8-12-32)47(70)63-43(30(2)3)49(72)61-38(27-41(53)65)46(69)62-39(29-75-76-52(28-42(66)58-36)21-19-31(4)20-22-52)50(73)64-24-10-14-40(64)48(71)59-35(44(54)67)13-9-23-57-51(55)56/h6-8,11-12,15-18,30-31,35-40,43H,5,9-10,13-14,19-29H2,1-4H3,(H2,53,65)(H2,54,67)(H,58,66)(H,59,71)(H,60,68)(H,61,72)(H,62,69)(H,63,70)(H4,55,56,57)/t31?,35-,36-,37+,38+,39+,40-,43-,52?/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.990 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Smith Kline & French Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity of compound towards Vasopressin receptor by binding [3H]-LVP to dog renal medullary preparation. |
J Med Chem 32: 880-4 (1989)
BindingDB Entry DOI: 10.7270/Q2ZK5FNZ |
More data for this
Ligand-Target Pair | |
Vasopressin V2 receptor
(Homo sapiens (Human)) | BDBM50291824
(1-[19-Benzyl-13-carbamoylmethyl-22-(4-ethoxy-benzy...)Show SMILES CCOc1ccc(C[C@@H]2NC(=O)CC3(CCC(C)CC3)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)cc1 |wU:23.55,27.28,35.52,wD:59.63,63.66,8.7,39.40,(5.96,4.27,;6.99,3.13,;6.51,1.66,;7.54,.52,;9.05,.84,;10.08,-.31,;9.6,-1.77,;10.63,-2.92,;10.16,-4.38,;9.13,-3.24,;7.62,-3.56,;6.59,-2.41,;7.14,-5.02,;5.64,-5.34,;5.27,-3.84,;3.8,-3.41,;2.68,-4.47,;1.2,-4.04,;3.05,-5.97,;4.52,-6.4,;5.16,-6.81,;6.19,-7.95,;7.7,-7.63,;8.73,-8.77,;10.24,-8.45,;11.27,-9.6,;10.79,-11.06,;12.77,-9.28,;12.3,-10.74,;13.33,-11.89,;12.85,-13.35,;14.83,-11.57,;13.8,-10.42,;15.31,-10.1,;16.34,-11.25,;15.78,-8.64,;14.75,-7.49,;15.23,-6.03,;16.74,-5.71,;14.2,-4.88,;14.68,-3.42,;16.18,-3.1,;17.21,-4.24,;18.72,-3.92,;19.19,-2.46,;18.16,-1.31,;16.66,-1.63,;12.69,-5.2,;11.66,-4.06,;12.14,-2.6,;17.29,-8.32,;18.32,-9.46,;17.77,-6.85,;8.25,-10.24,;9.28,-11.38,;6.75,-10.56,;5.6,-9.53,;4.27,-10.3,;4.59,-11.8,;6.12,-11.97,;6.89,-13.3,;8.43,-13.3,;6.12,-14.63,;6.89,-15.97,;6.12,-17.3,;6.89,-18.63,;6.12,-19.97,;6.89,-21.3,;8.43,-21.3,;9.2,-22.64,;9.2,-19.97,;8.43,-15.97,;9.2,-14.63,;9.2,-17.3,;10.74,-17.3,;11.51,-18.63,;13.05,-18.63,;10.74,-19.97,;8.1,-2.09,;7.07,-.95,)| Show InChI InChI=1S/C54H79N13O11S2/c1-5-78-35-17-15-34(16-18-35)26-37-47(72)63-38(25-33-11-7-6-8-12-33)49(74)66-45(31(2)3)51(76)64-39(27-42(55)68)48(73)65-40(30-79-80-54(28-44(70)61-37)21-19-32(4)20-22-54)52(77)67-24-10-14-41(67)50(75)62-36(13-9-23-59-53(57)58)46(71)60-29-43(56)69/h6-8,11-12,15-18,31-32,36-41,45H,5,9-10,13-14,19-30H2,1-4H3,(H2,55,68)(H2,56,69)(H,60,71)(H,61,70)(H,62,75)(H,63,72)(H,64,76)(H,65,73)(H,66,74)(H4,57,58,59)/t32?,36-,37-,38+,39+,40+,41-,45-,54?/m0/s1 | PDB
UniProtKB/SwissProt
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| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Smith Kline & French Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity of compound towards Vasopressin receptor by binding [3H]-LVP to dog renal medullary preparation. |
J Med Chem 32: 880-4 (1989)
BindingDB Entry DOI: 10.7270/Q2ZK5FNZ |
More data for this
Ligand-Target Pair | |
Vasopressin V2 receptor
(Homo sapiens (Human)) | BDBM50020673
(1-[19-Benzyl-13-carbamoylmethyl-22-(4-ethoxy-benzy...)Show SMILES CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O)cc1 Show InChI InChI=1S/C53H77N13O11S2/c1-4-77-34-19-17-33(18-20-34)26-36-46(71)62-37(25-32-13-7-5-8-14-32)48(73)65-44(31(2)3)50(75)63-38(27-41(54)67)47(72)64-39(30-78-79-53(28-43(69)60-36)21-9-6-10-22-53)51(76)66-24-12-16-40(66)49(74)61-35(15-11-23-58-52(56)57)45(70)59-29-42(55)68/h5,7-8,13-14,17-20,31,35-40,44H,4,6,9-12,15-16,21-30H2,1-3H3,(H2,54,67)(H2,55,68)(H,59,70)(H,60,69)(H,61,74)(H,62,71)(H,63,75)(H,64,72)(H,65,73)(H4,56,57,58)/t35-,36-,37+,38+,39+,40-,44-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Smith Kline & French Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity of compound towards Vasopressin receptor by binding [3H]-LVP to dog renal medullary preparation. |
J Med Chem 32: 880-4 (1989)
BindingDB Entry DOI: 10.7270/Q2ZK5FNZ |
More data for this
Ligand-Target Pair | |
Vasopressin V2 receptor
(Homo sapiens (Human)) | BDBM50020667
(1-[19-Benzyl-13-carbamoylmethyl-22-(4-ethoxy-benzy...)Show SMILES CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)cc1 Show InChI InChI=1S/C51H74N12O10S2/c1-4-73-33-19-17-32(18-20-33)26-35-44(67)59-36(25-31-13-7-5-8-14-31)46(69)62-42(30(2)3)48(71)60-37(27-40(52)64)45(68)61-38(29-74-75-51(28-41(65)57-35)21-9-6-10-22-51)49(72)63-24-12-16-39(63)47(70)58-34(43(53)66)15-11-23-56-50(54)55/h5,7-8,13-14,17-20,30,34-39,42H,4,6,9-12,15-16,21-29H2,1-3H3,(H2,52,64)(H2,53,66)(H,57,65)(H,58,70)(H,59,67)(H,60,71)(H,61,68)(H,62,69)(H4,54,55,56)/t34-,35-,36+,37+,38+,39-,42-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
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UniChem
Similars
| PubMed
| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Smith Kline & French Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity of compound towards Vasopressin receptor by binding [3H]-LVP to dog renal medullary preparation. |
J Med Chem 32: 880-4 (1989)
BindingDB Entry DOI: 10.7270/Q2ZK5FNZ |
More data for this
Ligand-Target Pair | |
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