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Compile Data Set for Download or QSAR

Found 2182 hits with Last Name = 'ng' and Initial = 'hl'   
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
Adenylate cyclase type 4


(Homo sapiens (Human))
BDBM50226415
PNG
(CHEMBL3142312)
Show SMILES [#6]-[#6]-[#8]-c1ccc(-[#6]-[#6@@H]-2-[#7]-[#6](=O)-[#6]C([#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)([#6]-2-[#6]-[#6]-[#6]-[#6]-2)[#6]-2-[#6]-[#6]-[#6]-[#6]-2)cc1
Show InChI InChI=1S/C57H87N15O10S2/c1-4-82-38-24-22-35(23-25-38)29-41-50(77)69-42(28-34-14-6-5-7-15-34)52(79)72-47(33(2)3)54(81)70-43(30-45(58)73)51(78)71-44(32-83-84-57(31-46(74)66-41,36-16-8-9-17-36)37-18-10-11-19-37)53(80)68-40(21-13-27-65-56(62)63)49(76)67-39(48(59)75)20-12-26-64-55(60)61/h5-7,14-15,22-25,33,36-37,39-44,47H,4,8-13,16-21,26-32H2,1-3H3,(H2,58,73)(H2,59,75)(H,66,74)(H,67,76)(H,68,80)(H,69,77)(H,70,81)(H,71,78)(H,72,79)(H4,60,61,64)(H4,62,63,65)/t39-,40-,41+,42+,43+,44+,47+/m1/s1
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0.880n/an/an/an/an/an/an/an/a



Research and Development Division

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone


J Med Chem 30: 2291-4 (1987)


BindingDB Entry DOI: 10.7270/Q2MG7RRN
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50020671
PNG
(13-(2-Amino-ethyl)-19-benzyl-22-(4-ethoxy-benzyl)-...)
Show SMILES CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@@H](NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N[C@H](CCCNC(N)=N)C(N)=O)cc1
Show InChI InChI=1S/C46H69N11O8S2/c1-4-65-31-17-15-30(16-18-31)25-34-41(61)55-35(24-29-12-7-5-8-13-29)42(62)57-38(28(2)3)44(64)54-33(19-22-47)40(60)56-36(43(63)53-32(39(48)59)14-11-23-51-45(49)50)27-66-67-46(26-37(58)52-34)20-9-6-10-21-46/h5,7-8,12-13,15-18,28,32-36,38H,4,6,9-11,14,19-27,47H2,1-3H3,(H2,48,59)(H,52,58)(H,53,63)(H,54,64)(H,55,61)(H,56,60)(H,57,62)(H4,49,50,51)/t32-,33-,34+,35-,36-,38+/m1/s1
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1.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of LVP stimulated adenylate cyclase activity in pig kidney medullary membrane


J Med Chem 29: 984-8 (1986)


BindingDB Entry DOI: 10.7270/Q27M06W4
More data for this
Ligand-Target Pair
Adenylate cyclase type 4


(Homo sapiens (Human))
BDBM50226410
PNG
(CHEMBL3142318)
Show SMILES [#6]-[#6]-[#8]-c1ccc(-[#6]-[#6@@H]-2-[#7]-[#6](=O)-[#6]C([#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)([#6]-2-[#6]-[#6]-[#6]-[#6]-2)[#6]-2-[#6]-[#6]-[#6]-[#6]-2)cc1 |r|
Show InChI InChI=1S/C57H87N15O10S2/c1-4-82-38-24-22-35(23-25-38)29-41-50(77)69-42(28-34-14-6-5-7-15-34)52(79)72-47(33(2)3)54(81)70-43(30-45(58)73)51(78)71-44(32-83-84-57(31-46(74)66-41,36-16-8-9-17-36)37-18-10-11-19-37)53(80)68-40(21-13-27-65-56(62)63)49(76)67-39(48(59)75)20-12-26-64-55(60)61/h5-7,14-15,22-25,33,36-37,39-44,47H,4,8-13,16-21,26-32H2,1-3H3,(H2,58,73)(H2,59,75)(H,66,74)(H,67,76)(H,68,80)(H,69,77)(H,70,81)(H,71,78)(H,72,79)(H4,60,61,64)(H4,62,63,65)/t39-,40-,41-,42-,43-,44-,47-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Research and Development Division

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone


J Med Chem 30: 2291-4 (1987)


BindingDB Entry DOI: 10.7270/Q2MG7RRN
More data for this
Ligand-Target Pair
Adenylate cyclase type 4


(Homo sapiens (Human))
BDBM50226412
PNG
(CHEMBL3142332)
Show SMILES [#6]-[#6]-[#8]-c1ccc(-[#6]-[#6@@H]-2-[#7]-[#6](=O)-[#6]C([#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)([#6]-2-[#6]-[#6]-[#6]-[#6]-2)[#6]-2-[#6]-[#6]-[#6]-[#6]-2)cc1
Show InChI InChI=1S/C57H87N15O10S2/c1-4-82-38-24-22-35(23-25-38)29-41-50(77)69-42(28-34-14-6-5-7-15-34)52(79)72-47(33(2)3)54(81)70-43(30-45(58)73)51(78)71-44(32-83-84-57(31-46(74)66-41,36-16-8-9-17-36)37-18-10-11-19-37)53(80)68-40(21-13-27-65-56(62)63)49(76)67-39(48(59)75)20-12-26-64-55(60)61/h5-7,14-15,22-25,33,36-37,39-44,47H,4,8-13,16-21,26-32H2,1-3H3,(H2,58,73)(H2,59,75)(H,66,74)(H,67,76)(H,68,80)(H,69,77)(H,70,81)(H,71,78)(H,72,79)(H4,60,61,64)(H4,62,63,65)/t39-,40+,41+,42+,43+,44+,47+/m1/s1
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1.70n/an/an/an/an/an/an/an/a



Research and Development Division

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone


J Med Chem 30: 2291-4 (1987)


BindingDB Entry DOI: 10.7270/Q2MG7RRN
More data for this
Ligand-Target Pair
Adenylate cyclase type 4


(Homo sapiens (Human))
BDBM50226411
PNG
(CHEMBL3142329)
Show SMILES [#6]-[#6]-[#8]-c1ccc(-[#6]-[#6@@H]-2-[#7]-[#6](=O)-[#6]C([#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)([#6]-2-[#6]-[#6]-[#6]-[#6]-2)[#6]-2-[#6]-[#6]-[#6]-[#6]-2)cc1
Show InChI InChI=1S/C57H87N15O10S2/c1-4-82-38-24-22-35(23-25-38)29-41-50(77)69-42(28-34-14-6-5-7-15-34)52(79)72-47(33(2)3)54(81)70-43(30-45(58)73)51(78)71-44(32-83-84-57(31-46(74)66-41,36-16-8-9-17-36)37-18-10-11-19-37)53(80)68-40(21-13-27-65-56(62)63)49(76)67-39(48(59)75)20-12-26-64-55(60)61/h5-7,14-15,22-25,33,36-37,39-44,47H,4,8-13,16-21,26-32H2,1-3H3,(H2,58,73)(H2,59,75)(H,66,74)(H,67,76)(H,68,80)(H,69,77)(H,70,81)(H,71,78)(H,72,79)(H4,60,61,64)(H4,62,63,65)/t39-,40+,41-,42-,43-,44-,47-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



Research and Development Division

Curated by ChEMBL


Assay Description
Binding affinity against sigma receptor


J Med Chem 30: 2291-4 (1987)


BindingDB Entry DOI: 10.7270/Q2MG7RRN
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50020669
PNG
(13-(2-Amino-ethyl)-19-benzyl-22-(4-ethoxy-benzyl)-...)
Show SMILES CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@@H](NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)cc1
Show InChI InChI=1S/C46H69N11O8S2/c1-4-65-31-17-15-30(16-18-31)25-34-41(61)55-35(24-29-12-7-5-8-13-29)42(62)57-38(28(2)3)44(64)54-33(19-22-47)40(60)56-36(43(63)53-32(39(48)59)14-11-23-51-45(49)50)27-66-67-46(26-37(58)52-34)20-9-6-10-21-46/h5,7-8,12-13,15-18,28,32-36,38H,4,6,9-11,14,19-27,47H2,1-3H3,(H2,48,59)(H,52,58)(H,53,63)(H,54,64)(H,55,61)(H,56,60)(H,57,62)(H4,49,50,51)/t32-,33+,34-,35+,36+,38-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of LVP stimulated adenylate cyclase activity in pig kidney medullary membrane


J Med Chem 29: 984-8 (1986)


BindingDB Entry DOI: 10.7270/Q27M06W4
More data for this
Ligand-Target Pair
Adenylate cyclase type 4


(Homo sapiens (Human))
BDBM50226417
PNG
(CHEMBL3142331)
Show SMILES [#6]-[#6]-[#8]-c1ccc(-[#6]-[#6@@H]-2-[#7]-[#6](=O)-[#6]C([#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](-[#7])=O)([#6]-2-[#6]-[#6]-[#6]-[#6]-2)[#6]-2-[#6]-[#6]-[#6]-[#6]-2)cc1 |r|
Show InChI InChI=1S/C51H75N11O9S2/c1-4-71-35-22-20-32(21-23-35)26-37-45(66)59-38(25-31-13-6-5-7-14-31)47(68)62-43(30(2)3)49(70)60-39(27-41(52)63)46(67)61-40(48(69)58-36(44(53)65)19-12-24-56-50(54)55)29-72-73-51(28-42(64)57-37,33-15-8-9-16-33)34-17-10-11-18-34/h5-7,13-14,20-23,30,33-34,36-40,43H,4,8-12,15-19,24-29H2,1-3H3,(H2,52,63)(H2,53,65)(H,57,64)(H,58,69)(H,59,66)(H,60,70)(H,61,67)(H,62,68)(H4,54,55,56)/t36-,37-,38-,39-,40-,43-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



Research and Development Division

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone


J Med Chem 30: 2291-4 (1987)


BindingDB Entry DOI: 10.7270/Q2MG7RRN
More data for this
Ligand-Target Pair
Adenylate cyclase type 4


(Homo sapiens (Human))
BDBM50226413
PNG
(CHEMBL2369777)
Show SMILES [#6]-[#6]-[#8]-c1ccc(-[#6]-[#6@H]-2-[#7]-[#6](=O)-[#6]C([#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]-[#6]-[#7])-[#6](-[#7])=O)([#6]-2-[#6]-[#6]-[#6]-[#6]-2)[#6]-2-[#6]-[#6]-[#6]-[#6]-2)cc1 |r|
Show InChI InChI=1S/C57H87N13O10S2/c1-4-80-39-25-23-36(24-26-39)30-42-51(75)67-43(29-35-15-6-5-7-16-35)53(77)70-48(34(2)3)55(79)68-44(31-46(59)71)52(76)69-45(33-81-82-57(32-47(72)64-42,37-17-8-9-18-37)38-19-10-11-20-38)54(78)66-41(22-14-28-63-56(61)62)50(74)65-40(49(60)73)21-12-13-27-58/h5-7,15-16,23-26,34,37-38,40-45,48H,4,8-14,17-22,27-33,58H2,1-3H3,(H2,59,71)(H2,60,73)(H,64,72)(H,65,74)(H,66,78)(H,67,75)(H,68,79)(H,69,76)(H,70,77)(H4,61,62,63)/t40-,41-,42+,43-,44-,45-,48-/m0/s1
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2.60n/an/an/an/an/an/an/an/a



Research and Development Division

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone


J Med Chem 30: 2291-4 (1987)


BindingDB Entry DOI: 10.7270/Q2MG7RRN
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50020665
PNG
(13-(2-Amino-ethyl)-19-benzyl-22-(4-ethoxy-benzyl)-...)
Show SMILES CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@@H](NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O)cc1
Show InChI InChI=1S/C48H72N12O9S2/c1-4-69-32-17-15-31(16-18-32)25-35-43(65)58-36(24-30-12-7-5-8-13-30)44(66)60-40(29(2)3)46(68)57-34(19-22-49)42(64)59-37(28-70-71-48(26-39(62)55-35)20-9-6-10-21-48)45(67)56-33(14-11-23-53-47(51)52)41(63)54-27-38(50)61/h5,7-8,12-13,15-18,29,33-37,40H,4,6,9-11,14,19-28,49H2,1-3H3,(H2,50,61)(H,54,63)(H,55,62)(H,56,67)(H,57,68)(H,58,65)(H,59,64)(H,60,66)(H4,51,52,53)/t33-,34+,35-,36+,37+,40-/m0/s1
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2.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of LVP stimulated adenylate cyclase activity in pig kidney medullary membrane


J Med Chem 29: 984-8 (1986)


BindingDB Entry DOI: 10.7270/Q27M06W4
More data for this
Ligand-Target Pair
Adenylate cyclase type 4


(Homo sapiens (Human))
BDBM50226416
PNG
(CHEMBL2369525)
Show SMILES [#6]-[#6]-[#8]-c1ccc(-[#6]-[#6@H]-2-[#7]-[#6](=O)-[#6]C([#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]-2-[#6]-[#6]-[#6]-[#6@H]-2-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O)([#6]-2-[#6]-[#6]-[#6]-[#6]-2)[#6]-2-[#6]-[#6]-[#6]-[#6]-2)cc1
Show InChI InChI=1S/C56H82N12O10S2/c1-4-78-38-24-22-35(23-25-38)29-40-49(72)64-41(28-34-14-6-5-7-15-34)51(74)67-47(33(2)3)53(76)65-42(30-45(57)69)50(73)66-43(32-79-80-56(31-46(70)62-40,36-16-8-9-17-36)37-18-10-11-19-37)54(77)68-27-13-21-44(68)52(75)63-39(48(58)71)20-12-26-61-55(59)60/h5-7,14-15,22-25,33,36-37,39-44,47H,4,8-13,16-21,26-32H2,1-3H3,(H2,57,69)(H2,58,71)(H,62,70)(H,63,75)(H,64,72)(H,65,76)(H,66,73)(H,67,74)(H4,59,60,61)/t39-,40+,41-,42-,43-,44-,47-/m0/s1
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3.90n/an/an/an/an/an/an/an/a



Research and Development Division

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone


J Med Chem 30: 2291-4 (1987)


BindingDB Entry DOI: 10.7270/Q2MG7RRN
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50020654
PNG
(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+/m1/s1
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3.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition against V2 vasopressin receptor in pig renal medullary membrane preparations.


J Med Chem 29: 2425-6 (1987)


BindingDB Entry DOI: 10.7270/Q23T9G6Q
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50020667
PNG
(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
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3.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of LVP stimulated adenylate cyclase activity in pig kidney medullary membrane


J Med Chem 29: 984-8 (1986)


BindingDB Entry DOI: 10.7270/Q27M06W4
More data for this
Ligand-Target Pair
Adenylate cyclase type 4


(Homo sapiens (Human))
BDBM50226414
PNG
(CHEMBL2369778)
Show SMILES [#6]-[#6]-[#8]-c1ccc(-[#6]-[#6@H]-2-[#7]-[#6](=O)-[#6]C([#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]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#7])=O)([#6]-2-[#6]-[#6]-[#6]-[#6]-2)[#6]-2-[#6]-[#6]-[#6]-[#6]-2)cc1 |r|
Show InChI InChI=1S/C57H87N13O10S2/c1-4-80-39-25-23-36(24-26-39)30-42-51(75)67-43(29-35-15-6-5-7-16-35)53(77)70-48(34(2)3)55(79)68-44(31-46(59)71)52(76)69-45(33-81-82-57(32-47(72)64-42,37-17-8-9-18-37)38-19-10-11-20-38)54(78)66-41(21-12-13-27-58)50(74)65-40(49(60)73)22-14-28-63-56(61)62/h5-7,15-16,23-26,34,37-38,40-45,48H,4,8-14,17-22,27-33,58H2,1-3H3,(H2,59,71)(H2,60,73)(H,64,72)(H,65,74)(H,66,78)(H,67,75)(H,68,79)(H,69,76)(H,70,77)(H4,61,62,63)/t40-,41-,42+,43-,44-,45-,48-/m0/s1
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4.20n/an/an/an/an/an/an/an/a



Research and Development Division

Curated by ChEMBL


Assay Description
Binding affinity against sigma receptor


J Med Chem 30: 2291-4 (1987)


BindingDB Entry DOI: 10.7270/Q2MG7RRN
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50020675
PNG
(1-[13-Benzyl-7-carbamoylmethyl-16-(4-ethoxy-benzyl...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC(CC)(CC)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/C52H77N13O11S2/c1-6-52(7-2)27-42(68)59-35(25-32-18-20-33(21-19-32)76-8-3)45(70)61-36(24-31-14-10-9-11-15-31)47(72)64-43(30(4)5)49(74)62-37(26-40(53)66)46(71)63-38(29-77-78-52)50(75)65-23-13-17-39(65)48(73)60-34(16-12-22-57-51(55)56)44(69)58-28-41(54)67/h9-11,14-15,18-21,30,34-39,43H,6-8,12-13,16-17,22-29H2,1-5H3,(H2,53,66)(H2,54,67)(H,58,69)(H,59,68)(H,60,73)(H,61,70)(H,62,74)(H,63,71)(H,64,72)(H4,55,56,57)/t34-,35-,36-,37-,38-,39+,43+/m1/s1
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5.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition against V2 vasopressin receptor in pig renal medullary membrane preparations.


J Med Chem 29: 2425-6 (1987)


BindingDB Entry DOI: 10.7270/Q23T9G6Q
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50020666
PNG
(13-(2-Amino-ethyl)-19-benzyl-22-(4-ethoxy-benzyl)-...)
Show SMILES CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@@H](NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N[C@@H](CCCCN)C(N)=O)cc1
Show InChI InChI=1S/C46H69N9O8S2/c1-4-63-32-18-16-31(17-19-32)26-35-42(59)53-36(25-30-13-7-5-8-14-30)43(60)55-39(29(2)3)45(62)52-34(20-24-48)41(58)54-37(44(61)51-33(40(49)57)15-9-12-23-47)28-64-65-46(27-38(56)50-35)21-10-6-11-22-46/h5,7-8,13-14,16-19,29,33-37,39H,4,6,9-12,15,20-28,47-48H2,1-3H3,(H2,49,57)(H,50,56)(H,51,61)(H,52,62)(H,53,59)(H,54,58)(H,55,60)/t33-,34+,35-,36+,37+,39-/m0/s1
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5.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of LVP stimulated adenylate cyclase activity in pig kidney medullary membrane


J Med Chem 29: 984-8 (1986)


BindingDB Entry DOI: 10.7270/Q27M06W4
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50020673
PNG
(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
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6.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of LVP stimulated adenylate cyclase activity in pig kidney medullary membrane


J Med Chem 29: 984-8 (1986)


BindingDB Entry DOI: 10.7270/Q27M06W4
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50020653
PNG
(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+/m1/s1
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6.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition against V2 vasopressin receptor in pig renal medullary membrane preparations.


J Med Chem 29: 2425-6 (1987)


BindingDB Entry DOI: 10.7270/Q23T9G6Q
More data for this
Ligand-Target Pair
Adenylate cyclase type 4


(Homo sapiens (Human))
BDBM50226418
PNG
(CHEMBL3142313)
Show SMILES [#6]-[#6]-[#8]-c1ccc(-[#6]-[#6@@H]-2-[#7]-[#6](=O)-[#6]C([#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](-[#8])=O)([#6]-2-[#6]-[#6]-[#6]-[#6]-2)[#6]-2-[#6]-[#6]-[#6]-[#6]-2)cc1 |r|
Show InChI InChI=1S/C57H86N14O11S2/c1-4-82-38-24-22-35(23-25-38)29-41-49(75)68-42(28-34-14-6-5-7-15-34)51(77)71-47(33(2)3)53(79)69-43(30-45(58)72)50(76)70-44(32-83-84-57(31-46(73)65-41,36-16-8-9-17-36)37-18-10-11-19-37)52(78)66-39(20-12-26-63-55(59)60)48(74)67-40(54(80)81)21-13-27-64-56(61)62/h5-7,14-15,22-25,33,36-37,39-44,47H,4,8-13,16-21,26-32H2,1-3H3,(H2,58,72)(H,65,73)(H,66,78)(H,67,74)(H,68,75)(H,69,79)(H,70,76)(H,71,77)(H,80,81)(H4,59,60,63)(H4,61,62,64)/t39-,40-,41-,42-,43-,44-,47-/m0/s1
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7.80n/an/an/an/an/an/an/an/a



Research and Development Division

Curated by ChEMBL


Assay Description
Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone


J Med Chem 30: 2291-4 (1987)


BindingDB Entry DOI: 10.7270/Q2MG7RRN
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50020674
PNG
(1-[13-Benzyl-7-carbamoylmethyl-16-(4-ethoxy-benzyl...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC(CC)(CC)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/C50H74N12O10S2/c1-6-50(7-2)27-40(64)56-34(25-31-18-20-32(21-19-31)72-8-3)43(66)58-35(24-30-14-10-9-11-15-30)45(68)61-41(29(4)5)47(70)59-36(26-39(51)63)44(67)60-37(28-73-74-50)48(71)62-23-13-17-38(62)46(69)57-33(42(52)65)16-12-22-55-49(53)54/h9-11,14-15,18-21,29,33-38,41H,6-8,12-13,16-17,22-28H2,1-5H3,(H2,51,63)(H2,52,65)(H,56,64)(H,57,69)(H,58,66)(H,59,70)(H,60,67)(H,61,68)(H4,53,54,55)/t33-,34-,35-,36-,37-,38+,41+/m1/s1
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8.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition against V2 vasopressin receptor in pig renal medullary membrane preparations.


J Med Chem 29: 2425-6 (1987)


BindingDB Entry DOI: 10.7270/Q23T9G6Q
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50020672
PNG
(13-(2-Amino-ethyl)-19-benzyl-22-(4-ethoxy-benzyl)-...)
Show SMILES CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@@H](NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N[C@@H](CCCCNC(N)=N)C(N)=O)cc1
Show InChI InChI=1S/C47H71N11O8S2/c1-4-66-32-18-16-31(17-19-32)26-35-42(62)56-36(25-30-13-7-5-8-14-30)43(63)58-39(29(2)3)45(65)55-34(20-23-48)41(61)57-37(28-67-68-47(27-38(59)53-35)21-10-6-11-22-47)44(64)54-33(40(49)60)15-9-12-24-52-46(50)51/h5,7-8,13-14,16-19,29,33-37,39H,4,6,9-12,15,20-28,48H2,1-3H3,(H2,49,60)(H,53,59)(H,54,64)(H,55,65)(H,56,62)(H,57,61)(H,58,63)(H4,50,51,52)/t33-,34+,35-,36+,37+,39-/m0/s1
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13n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of LVP stimulated adenylate cyclase activity in pig kidney medullary membrane


J Med Chem 29: 984-8 (1986)


BindingDB Entry DOI: 10.7270/Q27M06W4
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50020668
PNG
(2-{[13-(2-Amino-ethyl)-19-benzyl-22-(4-ethoxy-benz...)
Show SMILES CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@@H](NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)cc1
Show InChI InChI=1S/C46H68N10O9S2/c1-4-65-31-17-15-30(16-18-31)25-34-40(59)54-35(24-29-12-7-5-8-13-29)41(60)56-38(28(2)3)43(62)52-32(19-22-47)39(58)55-36(42(61)53-33(44(63)64)14-11-23-50-45(48)49)27-66-67-46(26-37(57)51-34)20-9-6-10-21-46/h5,7-8,12-13,15-18,28,32-36,38H,4,6,9-11,14,19-27,47H2,1-3H3,(H,51,57)(H,52,62)(H,53,61)(H,54,59)(H,55,58)(H,56,60)(H,63,64)(H4,48,49,50)/t32-,33+,34+,35-,36-,38+/m1/s1
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23n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of LVP stimulated adenylate cyclase activity in pig kidney medullary membrane


J Med Chem 29: 984-8 (1986)


BindingDB Entry DOI: 10.7270/Q27M06W4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
PDB
MMDB

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38n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of human AChE using acetylthiocholine chloride as substrate incubated for 5 mins followed by substrate addition by Lineweaver-B...


Eur J Med Chem 157: 161-176 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.005
BindingDB Entry DOI: 10.7270/Q29P34C1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vasopressin V2 receptor


(Sus scrofa)
BDBM50020670
PNG
((2-{[13-(2-Amino-ethyl)-19-benzyl-22-(4-ethoxy-ben...)
Show SMILES CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@@H](NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O)cc1
Show InChI InChI=1S/C48H71N11O10S2/c1-4-69-32-17-15-31(16-18-32)25-35-43(65)57-36(24-30-12-7-5-8-13-30)44(66)59-40(29(2)3)46(68)56-34(19-22-49)42(64)58-37(28-70-71-48(26-38(60)54-35)20-9-6-10-21-48)45(67)55-33(14-11-23-52-47(50)51)41(63)53-27-39(61)62/h5,7-8,12-13,15-18,29,33-37,40H,4,6,9-11,14,19-28,49H2,1-3H3,(H,53,63)(H,54,60)(H,55,67)(H,56,68)(H,57,65)(H,58,64)(H,59,66)(H,61,62)(H4,50,51,52)/t33-,34+,35-,36+,37+,40-/m0/s1
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41n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of LVP stimulated adenylate cyclase activity in pig kidney medullary membrane


J Med Chem 29: 984-8 (1986)


BindingDB Entry DOI: 10.7270/Q27M06W4
More data for this
Ligand-Target Pair
Urease subunit beta


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50462868
PNG
(CHEMBL4251246)
Show SMILES ONC(=O)CCOc1ccc(Cl)cc1
Show InChI InChI=1S/C9H10ClNO3/c10-7-1-3-8(4-2-7)14-6-5-9(12)11-13/h1-4,13H,5-6H2,(H,11,12)
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43n/an/an/an/an/an/an/an/a



Jishou University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of Helicobacter pylori ATCC 43504 urease assessed as enzyme-inhibitor complex using urea as substrate preincubated for 1.5 hrs


Bioorg Med Chem 26: 4145-4152 (2018)


Article DOI: 10.1016/j.bmc.2018.07.003
BindingDB Entry DOI: 10.7270/Q2N87DFQ
More data for this
Ligand-Target Pair
Urease subunit beta


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50462868
PNG
(CHEMBL4251246)
Show SMILES ONC(=O)CCOc1ccc(Cl)cc1
Show InChI InChI=1S/C9H10ClNO3/c10-7-1-3-8(4-2-7)14-6-5-9(12)11-13/h1-4,13H,5-6H2,(H,11,12)
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54n/an/an/an/an/an/an/an/a



Jishou University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of Helicobacter pylori ATCC 43504 urease assessed as enzyme-substrate-inhibitor complex using urea as substrate preincubated fo...


Bioorg Med Chem 26: 4145-4152 (2018)


Article DOI: 10.1016/j.bmc.2018.07.003
BindingDB Entry DOI: 10.7270/Q2N87DFQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM10441
PNG
((+)-Huperzine A | (+/-)Huperzine A | (-)-Huperzine...)
Show SMILES C\C=C1/C2Cc3[nH]c(=O)ccc3C1(N)CC(C)=C2 |c:18,TLB:10:11:2:17.15.14,THB:1:2:4.5.11:17.15.14|
Show InChI InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+
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175 -38.6n/an/an/an/an/a7.025



Weizmann Institute of Science



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...


Biochemistry 41: 10810-8 (2002)


Article DOI: 10.1021/bi020151+
BindingDB Entry DOI: 10.7270/Q2HQ3X52
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50196032
PNG
((N-[(2-tert-butylbenzenesulfonyl)phenyl]-2,3,4-tri...)
Show SMILES CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(cc2)S(=O)(=O)c2ccccc2C(C)(C)C)c(O)c(O)c1O
Show InChI InChI=1S/C33H35NO6S/c1-20(2)25-11-7-6-10-21(25)18-22-19-26(30(36)31(37)29(22)35)32(38)34-23-14-16-24(17-15-23)41(39,40)28-13-9-8-12-27(28)33(3,4)5/h6-17,19-20,35-37H,18H2,1-5H3,(H,34,38)
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260n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FAM-Bid BH3 peptide binding to recombinant human MCL1 by fluorescence polarization assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112201
BindingDB Entry DOI: 10.7270/Q26D5XMR
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50196032
PNG
((N-[(2-tert-butylbenzenesulfonyl)phenyl]-2,3,4-tri...)
Show SMILES CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(cc2)S(=O)(=O)c2ccccc2C(C)(C)C)c(O)c(O)c1O
Show InChI InChI=1S/C33H35NO6S/c1-20(2)25-11-7-6-10-21(25)18-22-19-26(30(36)31(37)29(22)35)32(38)34-23-14-16-24(17-15-23)41(39,40)28-13-9-8-12-27(28)33(3,4)5/h6-17,19-20,35-37H,18H2,1-5H3,(H,34,38)
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290n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FAM-Bid BH3 peptide binding to recombinant human BCL2 by fluorescence polarization assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112201
BindingDB Entry DOI: 10.7270/Q26D5XMR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM10632
PNG
((-)-Huperzine B | (1R,10R)-16-methyl-6,14-diazatet...)
Show SMILES CC1=CC2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@H]23 |r,t:1,TLB:17:18:4.5.11:2.1.13,THB:10:11:18:2.1.13|
Show InChI InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11?,12-,16-/m1/s1
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334 -37.0n/an/an/an/an/a7.025



Weizmann Institute of Science



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...


Biochemistry 41: 10810-8 (2002)


Article DOI: 10.1021/bi020151+
BindingDB Entry DOI: 10.7270/Q2HQ3X52
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50196032
PNG
((N-[(2-tert-butylbenzenesulfonyl)phenyl]-2,3,4-tri...)
Show SMILES CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(cc2)S(=O)(=O)c2ccccc2C(C)(C)C)c(O)c(O)c1O
Show InChI InChI=1S/C33H35NO6S/c1-20(2)25-11-7-6-10-21(25)18-22-19-26(30(36)31(37)29(22)35)32(38)34-23-14-16-24(17-15-23)41(39,40)28-13-9-8-12-27(28)33(3,4)5/h6-17,19-20,35-37H,18H2,1-5H3,(H,34,38)
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1.11E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of FAM-Bid BH3 peptide binding to recombinant human BCL-XL by fluorescence polarization assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112201
BindingDB Entry DOI: 10.7270/Q26D5XMR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50469009
PNG
(CHEMBL4292766)
Show SMILES CC(C)(C)c1cc(\C=C\C(=O)NCCC2CCN(Cc3ccccc3F)CC2)cc(c1O)C(C)(C)C
Show InChI InChI=1S/C31H43FN2O2/c1-30(2,3)25-19-23(20-26(29(25)36)31(4,5)6)11-12-28(35)33-16-13-22-14-17-34(18-15-22)21-24-9-7-8-10-27(24)32/h7-12,19-20,22,36H,13-18,21H2,1-6H3,(H,33,35)/b12-11+
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1.40E+3n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of human AChE using acetylthiocholine chloride as substrate incubated for 5 mins followed by substrate addition by Lineweaver-B...


Eur J Med Chem 157: 161-176 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.005
BindingDB Entry DOI: 10.7270/Q29P34C1
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Mus musculus (mouse))
BDBM50072297
PNG
((S)-5-Acetimidoylamino-2-amino-pent | (S)-5-Acetim...)
Show SMILES CC(N)=NCCC[C@H](N)C(O)=O |r,w:3.3|
Show InChI InChI=1S/C7H15N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6H,2-4,9H2,1H3,(H2,8,10)(H,11,12)/t6-/m0/s1
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1.42E+3n/an/an/an/an/an/an/an/a



University at Buffalo

Curated by ChEMBL


Assay Description
Compound was tested for competitive antagonist of Nitric oxide synthase


Bioorg Med Chem Lett 10: 1077-80 (2000)


BindingDB Entry DOI: 10.7270/Q2959GSN
More data for this
Ligand-Target Pair
Cocaine esterase


(Homo sapiens (Human))
BDBM50130903
PNG
(CHEMBL3632950)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@]([H])([C@@H](O)CC4=C(CC[C@]34C)[C@H](C)C[C@H](O)[C@@H](O)C(C)(C)O)[C@@]1(C)CC(=O)C=C2C |r,c:36,t:11|
Show InChI InChI=1S/C29H46O5/c1-16(13-23(32)25(33)26(3,4)34)19-8-10-28(6)21(19)14-22(31)24-27(5)15-18(30)12-17(2)20(27)9-11-29(24,28)7/h12,16,20,22-25,31-34H,8-11,13-15H2,1-7H3/t16-,20+,22+,23+,24+,25-,27+,28+,29+/m1/s1
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1.76E+3n/an/an/an/an/an/an/an/a



Liaoning University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Fixed inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by Dixon and Lineweaver-Burk plot analysis


J Nat Prod 78: 2372-80 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00321
BindingDB Entry DOI: 10.7270/Q20K2BDR
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Mus musculus (mouse))
BDBM50063300
PNG
((L-N6-1-iminoethyl)lysine | (S)-6-Acetimidoylamino...)
Show SMILES CC(N)=NCCCC[C@H](N)C(O)=O |r,w:3.3|
Show InChI InChI=1S/C8H17N3O2/c1-6(9)11-5-3-2-4-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1
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2.16E+3n/an/an/an/an/an/an/an/a



University at Buffalo

Curated by ChEMBL


Assay Description
The compound was tested for competitive antagonist of Nitric oxide synthase


Bioorg Med Chem Lett 10: 1077-80 (2000)


BindingDB Entry DOI: 10.7270/Q2959GSN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50469008
PNG
(CHEMBL4283390)
Show SMILES CC(C)(C)c1cc(\C=C\C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc(c1O)C(C)(C)C
Show InChI InChI=1S/C31H44N2O2/c1-30(2,3)26-20-25(21-27(29(26)35)31(4,5)6)12-13-28(34)32-17-14-23-15-18-33(19-16-23)22-24-10-8-7-9-11-24/h7-13,20-21,23,35H,14-19,22H2,1-6H3,(H,32,34)/b13-12+
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3.20E+3n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of human AChE using acetylthiocholine chloride as substrate incubated for 5 mins followed by substrate addition by Lineweaver-B...


Eur J Med Chem 157: 161-176 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.005
BindingDB Entry DOI: 10.7270/Q29P34C1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM10441
PNG
((+)-Huperzine A | (+/-)Huperzine A | (-)-Huperzine...)
Show SMILES C\C=C1/C2Cc3[nH]c(=O)ccc3C1(N)CC(C)=C2 |c:18,TLB:10:11:2:17.15.14,THB:1:2:4.5.11:17.15.14|
Show InChI InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+
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4.30E+3 -30.6n/an/an/an/an/a7.025



Weizmann Institute of Science



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...


Biochemistry 41: 10810-8 (2002)


Article DOI: 10.1021/bi020151+
BindingDB Entry DOI: 10.7270/Q2HQ3X52
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Mus musculus (mouse))
BDBM50088667
PNG
(2-(S)-Amino-5-[(N-hydroxy-acetimidoyl)-amino]-pent...)
Show SMILES CC(NCCC[C@H](N)C(O)=O)=NO |w:11.11|
Show InChI InChI=1S/C7H15N3O3/c1-5(10-13)9-4-2-3-6(8)7(11)12/h6,13H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
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3.77E+4n/an/an/an/an/an/an/an/a



University at Buffalo

Curated by ChEMBL


Assay Description
The compound was tested for competitive antagonist of Nitric oxide synthase


Bioorg Med Chem Lett 10: 1077-80 (2000)


BindingDB Entry DOI: 10.7270/Q2959GSN
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Mus musculus (mouse))
BDBM50088666
PNG
((S)-2-Amino-6-[(N-hydroxy-acetimidoyl)-amino]-hexa...)
Show SMILES CC(NCCCC[C@H](N)C(O)=O)=NO |w:12.12|
Show InChI InChI=1S/C8H17N3O3/c1-6(11-14)10-5-3-2-4-7(9)8(12)13/h7,14H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
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4.11E+4n/an/an/an/an/an/an/an/a



University at Buffalo

Curated by ChEMBL


Assay Description
The compound was tested for competitive antagonist of Nitric oxide synthase


Bioorg Med Chem Lett 10: 1077-80 (2000)


BindingDB Entry DOI: 10.7270/Q2959GSN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50517420
PNG
(CHEMBL4513589)
Show SMILES C[C@H]1NC(=O)c2cc([nH]c12)-c1cccc2c1nc(NC1(C)CC1)n(CC1(N)CC1)c2=O |r|
Show InChI InChI=1S/C23H26N6O2/c1-12-17-15(19(30)25-12)10-16(26-17)13-4-3-5-14-18(13)27-21(28-22(2)6-7-22)29(20(14)31)11-23(24)8-9-23/h3-5,10,12,26H,6-9,11,24H2,1-2H3,(H,25,30)(H,27,28)/t12-/m1/s1
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n/an/a 0.0200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues preincubated for 30 mins ...


J Med Chem 62: 1523-1540 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01733
BindingDB Entry DOI: 10.7270/Q25X2D97
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM192642
PNG
(US9187486, 87)
Show SMILES C[C@@H]1CC[C@H](N)CN1c1ccncc1Nc1ncc2ccc(nn12)-c1c(F)cccc1F |r|
Show InChI InChI=1S/C23H23F2N7/c1-14-5-6-15(26)13-31(14)21-9-10-27-12-20(21)29-23-28-11-16-7-8-19(30-32(16)23)22-17(24)3-2-4-18(22)25/h2-4,7-12,14-15H,5-6,13,26H2,1H3,(H,28,29)/t14-,15+/m1/s1
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n/an/a 0.0210n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant Pim1 (unknown origin) by electrochemiluminescence assay


Bioorg Med Chem Lett 26: 5580-5590 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.067
BindingDB Entry DOI: 10.7270/Q261128M
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM192574
PNG
(US9187486, 37 | US9187486, 39 | US9187486, 60)
Show SMILES C[C@@H]1C[C@H](N)CN(C1)c1ccncc1Nc1ncc2ccc(nn12)-c1c(F)cccc1F |r|
Show InChI InChI=1S/C23H23F2N7/c1-14-9-15(26)13-31(12-14)21-7-8-27-11-20(21)29-23-28-10-16-5-6-19(30-32(16)23)22-17(24)3-2-4-18(22)25/h2-8,10-11,14-15H,9,12-13,26H2,1H3,(H,28,29)/t14-,15+/m1/s1
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n/an/a 0.0240n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant Pim1 (unknown origin) by electrochemiluminescence assay


Bioorg Med Chem Lett 26: 5580-5590 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.067
BindingDB Entry DOI: 10.7270/Q261128M
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-3


(Homo sapiens (Human))
BDBM192574
PNG
(US9187486, 37 | US9187486, 39 | US9187486, 60)
Show SMILES C[C@@H]1C[C@H](N)CN(C1)c1ccncc1Nc1ncc2ccc(nn12)-c1c(F)cccc1F |r|
Show InChI InChI=1S/C23H23F2N7/c1-14-9-15(26)13-31(12-14)21-7-8-27-11-20(21)29-23-28-10-16-5-6-19(30-32(16)23)22-17(24)3-2-4-18(22)25/h2-8,10-11,14-15H,9,12-13,26H2,1H3,(H,28,29)/t14-,15+/m1/s1
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n/an/a 0.0270n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Pim3 (unknown origin)


Bioorg Med Chem Lett 26: 5580-5590 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.067
BindingDB Entry DOI: 10.7270/Q261128M
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50517433
PNG
(CHEMBL4450494)
Show SMILES C[C@@H](c1cn(C)cn1)n1c(NC2(C)CC2)nc2c(cccc2c1=O)-c1cc2C(=O)N[C@H](C)c2[nH]1 |r|
Show InChI InChI=1S/C25H27N7O2/c1-13-20-17(22(33)27-13)10-18(28-20)15-6-5-7-16-21(15)29-24(30-25(3)8-9-25)32(23(16)34)14(2)19-11-31(4)12-26-19/h5-7,10-14,28H,8-9H2,1-4H3,(H,27,33)(H,29,30)/t13-,14+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues preincubated for 30 mins ...


J Med Chem 62: 1523-1540 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01733
BindingDB Entry DOI: 10.7270/Q25X2D97
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50517431
PNG
(CHEMBL4471849)
Show SMILES CC(c1cn(C)cn1)n1c(NC2(C)CC2)nc2c(cccc2c1=O)-c1cc2C(=O)N[C@H](C)c2[nH]1 |r|
Show InChI InChI=1S/C25H27N7O2/c1-13-20-17(22(33)27-13)10-18(28-20)15-6-5-7-16-21(15)29-24(30-25(3)8-9-25)32(23(16)34)14(2)19-11-31(4)12-26-19/h5-7,10-14,28H,8-9H2,1-4H3,(H,27,33)(H,29,30)/t13-,14?/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues preincubated for 30 mins ...


J Med Chem 62: 1523-1540 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01733
BindingDB Entry DOI: 10.7270/Q25X2D97
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM192648
PNG
(US9187486, 100)
Show SMILES C[C@@H]1CCN(C[C@H]1N)c1ccncc1Nc1ncc2ccc(nn12)-c1c(F)cccc1F |r|
Show InChI InChI=1S/C23H23F2N7/c1-14-8-10-31(13-18(14)26)21-7-9-27-12-20(21)29-23-28-11-15-5-6-19(30-32(15)23)22-16(24)3-2-4-17(22)25/h2-7,9,11-12,14,18H,8,10,13,26H2,1H3,(H,28,29)/t14-,18-/m1/s1
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n/an/a 0.0350n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant Pim1 (unknown origin) by electrochemiluminescence assay


Bioorg Med Chem Lett 26: 5580-5590 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.067
BindingDB Entry DOI: 10.7270/Q261128M
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM192640
PNG
(US9187486, 85)
Show SMILES C[C@H]1CC[C@H](N)CN1c1ccncc1Nc1ncc2ccc(nn12)-c1c(F)cccc1F |r|
Show InChI InChI=1S/C23H23F2N7/c1-14-5-6-15(26)13-31(14)21-9-10-27-12-20(21)29-23-28-11-16-7-8-19(30-32(16)23)22-17(24)3-2-4-18(22)25/h2-4,7-12,14-15H,5-6,13,26H2,1H3,(H,28,29)/t14-,15-/m0/s1
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n/an/a 0.0370n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant Pim1 (unknown origin) by electrochemiluminescence assay


Bioorg Med Chem Lett 26: 5580-5590 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.067
BindingDB Entry DOI: 10.7270/Q261128M
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50200531
PNG
(CHEMBL3950251)
Show SMILES N[C@H]1CN(C[C@@H](N)[C@@H]1O)c1ccncc1Nc1ncc2ccc(nn12)-c1c(F)cccc1F |r|
Show InChI InChI=1S/C22H22F2N8O/c23-13-2-1-3-14(24)20(13)17-5-4-12-8-28-22(32(12)30-17)29-18-9-27-7-6-19(18)31-10-15(25)21(33)16(26)11-31/h1-9,15-16,21,33H,10-11,25-26H2,(H,28,29)/t15-,16+,21+
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n/an/a 0.0400n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant Pim1 (unknown origin) by electrochemiluminescence assay


Bioorg Med Chem Lett 26: 5580-5590 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.067
BindingDB Entry DOI: 10.7270/Q261128M
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50517428
PNG
(CHEMBL4568404)
Show SMILES C[C@H]1NC(=O)c2cc([nH]c12)-c1cccc2c1nc(NC1(C)CC1)n(c2=O)C1(C)CC1 |r|
Show InChI InChI=1S/C23H25N5O2/c1-12-17-15(19(29)24-12)11-16(25-17)13-5-4-6-14-18(13)26-21(27-22(2)7-8-22)28(20(14)30)23(3)9-10-23/h4-6,11-12,25H,7-10H2,1-3H3,(H,24,29)(H,26,27)/t12-/m1/s1
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n/an/a 0.0500n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues preincubated for 30 mins ...


J Med Chem 62: 1523-1540 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01733
BindingDB Entry DOI: 10.7270/Q25X2D97
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))
BDBM50517428
PNG
(CHEMBL4568404)
Show SMILES C[C@H]1NC(=O)c2cc([nH]c12)-c1cccc2c1nc(NC1(C)CC1)n(c2=O)C1(C)CC1 |r|
Show InChI InChI=1S/C23H25N5O2/c1-12-17-15(19(29)24-12)11-16(25-17)13-5-4-6-14-18(13)26-21(27-22(2)7-8-22)28(20(14)30)23(3)9-10-23/h4-6,11-12,25H,7-10H2,1-3H3,(H,24,29)(H,26,27)/t12-/m1/s1
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n/an/a 0.0500n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues preincubated for 30 mins ...


J Med Chem 62: 1523-1540 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01733
BindingDB Entry DOI: 10.7270/Q25X2D97
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))
BDBM50174153
PNG
(CHEMBL3808887)
Show SMILES [H][C@]12CNC(=O)c3cc([nH]c13)-c1cccc3nc(C)c(N[C@H](C)\C=C\C2)nc13 |r,t:25|
Show InChI InChI=1S/C21H21N5O/c1-11-5-3-6-13-10-22-21(27)15-9-17(25-18(13)15)14-7-4-8-16-19(14)26-20(23-11)12(2)24-16/h3-5,7-9,11,13,25H,6,10H2,1-2H3,(H,22,27)(H,23,26)/b5-3+/t11-,13+/m1/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human full-length Pim2 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser 112 preincubated fo...


ACS Med Chem Lett 7: 408-12 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00403
BindingDB Entry DOI: 10.7270/Q2MG7RD5
More data for this
Ligand-Target Pair
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