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Compile Data Set for Download or QSAR

Found 440 hits with Last Name = 'hadden' and Initial = 'mk'   
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
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50240845
PNG
((S)-2-{(2S,3R)-2-[(S)-2-({(S)-1-[(S)-2-((S)-2-Amin...)
Show SMILES [#6]-[#6]-[#6@@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C38H64N12O8/c1-5-22(4)30(34(55)48-28(36(57)58)19-21(2)3)49-32(53)27(20-23-12-14-24(51)15-13-23)47-33(54)29-11-8-18-50(29)35(56)26(10-7-17-45-38(42)43)46-31(52)25(39)9-6-16-44-37(40)41/h12-15,21-22,25-30,51H,5-11,16-20,39H2,1-4H3,(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,57,58)(H4,40,41,44)(H4,42,43,45)/t22-,25+,26+,27+,28+,29+,30+/m1/s1
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0.140n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Binding affinity to human NTR1


J Med Chem 52: 1803-13 (2009)


Article DOI: 10.1021/jm801072v
BindingDB Entry DOI: 10.7270/Q2VD6Z9D
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50257185
PNG
((S)-2-((2S,3R)-2-((S)-2-((S)-1-((S)-5-guanidino-2-...)
Show SMILES [#6]-[#6]-[#6@@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C39H66N12O8/c1-6-23(4)31(35(56)49-29(37(58)59)20-22(2)3)50-33(54)28(21-24-13-15-25(52)16-14-24)48-34(55)30-12-9-19-51(30)36(57)27(11-8-18-46-39(42)43)47-32(53)26(44-5)10-7-17-45-38(40)41/h13-16,22-23,26-31,44,52H,6-12,17-21H2,1-5H3,(H,47,53)(H,48,55)(H,49,56)(H,50,54)(H,58,59)(H4,40,41,45)(H4,42,43,46)/t23-,26+,27+,28+,29+,30+,31+/m1/s1
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0.290n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Displacement of [125I]I-Tyr(3)NT from human NTR1


J Med Chem 52: 1803-13 (2009)


Article DOI: 10.1021/jm801072v
BindingDB Entry DOI: 10.7270/Q2VD6Z9D
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50257186
PNG
((S)-2-((2S,3R)-2-((S)-2-((S)-1-((S)-2-((S)-2-azido...)
Show SMILES [#6]-[#6]-[#6@@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]=[N+]=[#7-])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C38H62N14O8/c1-5-22(4)30(34(57)48-28(36(59)60)19-21(2)3)49-32(55)27(20-23-12-14-24(53)15-13-23)47-33(56)29-11-8-18-52(29)35(58)26(10-7-17-45-38(41)42)46-31(54)25(50-51-43)9-6-16-44-37(39)40/h12-15,21-22,25-30,53H,5-11,16-20H2,1-4H3,(H,46,54)(H,47,56)(H,48,57)(H,49,55)(H,59,60)(H4,39,40,44)(H4,41,42,45)/t22-,25+,26+,27+,28+,29+,30+/m1/s1
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0.730n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Displacement of [125I]I-Tyr(3)NT from human NTR1


J Med Chem 52: 1803-13 (2009)


Article DOI: 10.1021/jm801072v
BindingDB Entry DOI: 10.7270/Q2VD6Z9D
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50240845
PNG
((S)-2-{(2S,3R)-2-[(S)-2-({(S)-1-[(S)-2-((S)-2-Amin...)
Show SMILES [#6]-[#6]-[#6@@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C38H64N12O8/c1-5-22(4)30(34(55)48-28(36(57)58)19-21(2)3)49-32(53)27(20-23-12-14-24(51)15-13-23)47-33(54)29-11-8-18-50(29)35(56)26(10-7-17-45-38(42)43)46-31(52)25(39)9-6-16-44-37(40)41/h12-15,21-22,25-30,51H,5-11,16-20,39H2,1-4H3,(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,57,58)(H4,40,41,44)(H4,42,43,45)/t22-,25+,26+,27+,28+,29+,30+/m1/s1
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1.05n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Displacement of [125I]I-Tyr(3)NT from human NTR1


J Med Chem 52: 1803-13 (2009)


Article DOI: 10.1021/jm801072v
BindingDB Entry DOI: 10.7270/Q2VD6Z9D
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50130880
PNG
(CHEMBL407196 | NT(1-13) | neurotensin | pGlu-Leu-T...)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6](=O)-[#7]-1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(H,91,111)(H,92,107)(H,93,109)(H,94,108)(H,95,114)(H,96,115)(H,97,112)(H,104,105)(H,118,119)(H4,81,82,85)(H4,83,84,86)/t43-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-/m0/s1
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1.64n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Displacement of [125I]I-Tyr(3)NT from human NTR1


J Med Chem 52: 1803-13 (2009)


Article DOI: 10.1021/jm801072v
BindingDB Entry DOI: 10.7270/Q2VD6Z9D
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50240844
PNG
((S)-2-((2S,3R)-2-((S)-2-((S)-1-((S)-2-((S)-2-aceta...)
Show SMILES [#6]-[#6]-[#6@@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C40H66N12O9/c1-6-23(4)32(36(58)50-30(38(60)61)20-22(2)3)51-34(56)29(21-25-13-15-26(54)16-14-25)49-35(57)31-12-9-19-52(31)37(59)28(11-8-18-46-40(43)44)48-33(55)27(47-24(5)53)10-7-17-45-39(41)42/h13-16,22-23,27-32,54H,6-12,17-21H2,1-5H3,(H,47,53)(H,48,55)(H,49,57)(H,50,58)(H,51,56)(H,60,61)(H4,41,42,45)(H4,43,44,46)/t23-,27+,28+,29+,30+,31+,32+/m1/s1
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1.81n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Displacement of [125I]I-Tyr(3)NT from human NTR1


J Med Chem 52: 1803-13 (2009)


Article DOI: 10.1021/jm801072v
BindingDB Entry DOI: 10.7270/Q2VD6Z9D
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50257188
PNG
((S)-2-((2S,3R)-2-((S)-2-((S)-1-((S)-5-guanidino-2-...)
Show SMILES [#6]-[#6]-[#6@@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C38H63N11O8/c1-5-23(4)31(34(54)47-28(36(56)57)20-22(2)3)48-32(52)27(21-24-13-15-25(50)16-14-24)46-33(53)29-11-9-19-49(29)35(55)26(10-8-18-44-38(41)42)45-30(51)12-6-7-17-43-37(39)40/h13-16,22-23,26-29,31,50H,5-12,17-21H2,1-4H3,(H,45,51)(H,46,53)(H,47,54)(H,48,52)(H,56,57)(H4,39,40,43)(H4,41,42,44)/t23-,26+,27+,28+,29+,31+/m1/s1
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2.01n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Displacement of [125I]I-Tyr(3)NT from human NTR1


J Med Chem 52: 1803-13 (2009)


Article DOI: 10.1021/jm801072v
BindingDB Entry DOI: 10.7270/Q2VD6Z9D
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50300041
PNG
(7-(3-(dimethylamino)propoxy)-6-methoxy-2-(4-methyl...)
Show SMILES COc1cc2c(NC3CCN(C)CC3)nc(nc2cc1OCCCN(C)C)N1CCCN(C)CC1
Show InChI InChI=1S/C26H43N7O2/c1-30(2)10-7-17-35-24-19-22-21(18-23(24)34-5)25(27-20-8-13-32(4)14-9-20)29-26(28-22)33-12-6-11-31(3)15-16-33/h18-20H,6-17H2,1-5H3,(H,27,28,29)
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2.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant G9a catalytic domain amino acid 913 to 1193 expressed in Escherichia coli BL21 (DE3) by isothermal titration ca...


Eur J Med Chem 56: 179-194 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.010
BindingDB Entry DOI: 10.7270/Q2TQ62NX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50257194
PNG
((S)-2-((S)-2-((S)-2-((S)-1-((S)-2-(7-aminoheptanam...)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7])C([#6])([#6])[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C39H65N9O8/c1-24(2)22-29(37(55)56)46-35(53)32(39(3,4)5)47-33(51)28(23-25-15-17-26(49)18-16-25)45-34(52)30-13-11-21-48(30)36(54)27(12-10-20-43-38(41)42)44-31(50)14-8-6-7-9-19-40/h15-18,24,27-30,32,49H,6-14,19-23,40H2,1-5H3,(H,44,50)(H,45,52)(H,46,53)(H,47,51)(H,55,56)(H4,41,42,43)/t27-,28-,29-,30-,32+/m0/s1
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2.99n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Displacement of [125I]I-Tyr(3)NT from human NTR1


J Med Chem 52: 1803-13 (2009)


Article DOI: 10.1021/jm801072v
BindingDB Entry DOI: 10.7270/Q2VD6Z9D
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))
BDBM50353128
PNG
(CHEMBL1231795)
Show SMILES COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)C1CCCCC1
Show InChI InChI=1S/C30H47N5O2/c1-22(2)35-17-12-24(13-18-35)31-30-25-20-27(36-3)28(37-19-9-16-34-14-7-8-15-34)21-26(25)32-29(33-30)23-10-5-4-6-11-23/h20-24H,4-19H2,1-3H3,(H,31,32,33)
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3.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of G9a by fluorescence polarization assay in presence of fluorescein-labeled H3 peptide


Eur J Med Chem 56: 179-194 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.010
BindingDB Entry DOI: 10.7270/Q2TQ62NX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50257192
PNG
((S)-2-((S)-2-((S)-2-((S)-1-((S)-2-((S)-7-amino-3-a...)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]=[N+]=[#7-])C([#6])([#6])[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C39H64N12O8/c1-23(2)20-29(37(58)59)47-35(56)32(39(3,4)5)48-33(54)28(21-24-13-15-26(52)16-14-24)46-34(55)30-12-9-19-51(30)36(57)27(11-8-18-44-38(41)42)45-31(53)22-25(49-50-43)10-6-7-17-40/h13-16,23,25,27-30,32,52H,6-12,17-22,40H2,1-5H3,(H,45,53)(H,46,55)(H,47,56)(H,48,54)(H,58,59)(H4,41,42,44)/t25-,27-,28-,29-,30-,32+/m0/s1
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4.5n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Binding affinity to human NTR1


J Med Chem 52: 1803-13 (2009)


Article DOI: 10.1021/jm801072v
BindingDB Entry DOI: 10.7270/Q2VD6Z9D
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50257187
PNG
((S)-2-((2S,3R)-2-((S)-2-((S)-1-((S)-2-((S)-2-amino...)
Show SMILES [#6]-[#6]-[#6@@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)[C@@]([#6])([#7])[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C39H66N12O8/c1-6-23(4)30(33(55)48-28(35(57)58)20-22(2)3)50-31(53)27(21-24-12-14-25(52)15-13-24)47-32(54)29-11-8-19-51(29)34(56)26(10-7-17-45-37(40)41)49-36(59)39(5,44)16-9-18-46-38(42)43/h12-15,22-23,26-30,52H,6-11,16-21,44H2,1-5H3,(H,47,54)(H,48,55)(H,49,59)(H,50,53)(H,57,58)(H4,40,41,45)(H4,42,43,46)/t23-,26+,27+,28+,29+,30+,39+/m1/s1
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4.87n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Displacement of [125I]I-Tyr(3)NT from human NTR1


J Med Chem 52: 1803-13 (2009)


Article DOI: 10.1021/jm801072v
BindingDB Entry DOI: 10.7270/Q2VD6Z9D
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50257192
PNG
((S)-2-((S)-2-((S)-2-((S)-1-((S)-2-((S)-7-amino-3-a...)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]=[N+]=[#7-])C([#6])([#6])[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C39H64N12O8/c1-23(2)20-29(37(58)59)47-35(56)32(39(3,4)5)48-33(54)28(21-24-13-15-26(52)16-14-24)46-34(55)30-12-9-19-51(30)36(57)27(11-8-18-44-38(41)42)45-31(53)22-25(49-50-43)10-6-7-17-40/h13-16,23,25,27-30,32,52H,6-12,17-22,40H2,1-5H3,(H,45,53)(H,46,55)(H,47,56)(H,48,54)(H,58,59)(H4,41,42,44)/t25-,27-,28-,29-,30-,32+/m0/s1
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5.49n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Displacement of [125I]I-Tyr(3)NT from human NTR1


J Med Chem 52: 1803-13 (2009)


Article DOI: 10.1021/jm801072v
BindingDB Entry DOI: 10.7270/Q2VD6Z9D
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50257189
PNG
((S)-2-((S)-2-((S)-2-((S)-1-((S)-2-((S)-3,7-diamino...)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6@@H](-[#7])-[#6]-[#6]-[#6]-[#6]-[#7])C([#6])([#6])[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C39H66N10O8/c1-23(2)20-29(37(56)57)47-35(54)32(39(3,4)5)48-33(52)28(21-24-13-15-26(50)16-14-24)46-34(53)30-12-9-19-49(30)36(55)27(11-8-18-44-38(42)43)45-31(51)22-25(41)10-6-7-17-40/h13-16,23,25,27-30,32,50H,6-12,17-22,40-41H2,1-5H3,(H,45,51)(H,46,53)(H,47,54)(H,48,52)(H,56,57)(H4,42,43,44)/t25-,27-,28-,29-,30-,32+/m0/s1
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8.07n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Displacement of [125I]I-Tyr(3)NT from human NTR1


J Med Chem 52: 1803-13 (2009)


Article DOI: 10.1021/jm801072v
BindingDB Entry DOI: 10.7270/Q2VD6Z9D
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50257193
PNG
((S)-2-((S)-2-((S)-2-((S)-1-((S)-2-((S)-3,7-diamino...)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6][C@@]([#6])([#7])[#6]-[#6]-[#6]-[#6]-[#7])C([#6])([#6])[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C40H68N10O8/c1-24(2)21-29(37(57)58)48-35(55)32(39(3,4)5)49-33(53)28(22-25-13-15-26(51)16-14-25)47-34(54)30-12-10-20-50(30)36(56)27(11-9-19-45-38(42)43)46-31(52)23-40(6,44)17-7-8-18-41/h13-16,24,27-30,32,51H,7-12,17-23,41,44H2,1-6H3,(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,57,58)(H4,42,43,45)/t27-,28-,29-,30-,32+,40-/m0/s1
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9.90n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Binding affinity to human NTR1


J Med Chem 52: 1803-13 (2009)


Article DOI: 10.1021/jm801072v
BindingDB Entry DOI: 10.7270/Q2VD6Z9D
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50257193
PNG
((S)-2-((S)-2-((S)-2-((S)-1-((S)-2-((S)-3,7-diamino...)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6][C@@]([#6])([#7])[#6]-[#6]-[#6]-[#6]-[#7])C([#6])([#6])[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C40H68N10O8/c1-24(2)21-29(37(57)58)48-35(55)32(39(3,4)5)49-33(53)28(22-25-13-15-26(51)16-14-25)47-34(54)30-12-10-20-50(30)36(56)27(11-9-19-45-38(42)43)46-31(52)23-40(6,44)17-7-8-18-41/h13-16,24,27-30,32,51H,7-12,17-23,41,44H2,1-6H3,(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,57,58)(H4,42,43,45)/t27-,28-,29-,30-,32+,40-/m0/s1
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10.4n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Displacement of [125I]I-Tyr(3)NT from human NTR1


J Med Chem 52: 1803-13 (2009)


Article DOI: 10.1021/jm801072v
BindingDB Entry DOI: 10.7270/Q2VD6Z9D
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50257191
PNG
((S)-2-((S)-2-((S)-2-((S)-1-((S)-2-((S)-7-amino-3-(...)
Show SMILES [#6]-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6@H](-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O)C([#6])([#6])[#6] |r|
Show InChI InChI=1S/C40H68N10O8/c1-24(2)21-30(38(57)58)48-36(55)33(40(3,4)5)49-34(53)29(22-25-14-16-27(51)17-15-25)47-35(54)31-13-10-20-50(31)37(56)28(12-9-19-45-39(42)43)46-32(52)23-26(44-6)11-7-8-18-41/h14-17,24,26,28-31,33,44,51H,7-13,18-23,41H2,1-6H3,(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,57,58)(H4,42,43,45)/t26-,28-,29-,30-,31-,33+/m0/s1
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20.3n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Displacement of [125I]I-Tyr(3)NT from human NTR1


J Med Chem 52: 1803-13 (2009)


Article DOI: 10.1021/jm801072v
BindingDB Entry DOI: 10.7270/Q2VD6Z9D
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50240339
PNG
((S)-2-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-((S)-5-g...)
Show SMILES CN[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)=O)C(C)(C)C |r,wU:2.1,43.45,wD:25.26,29.29,47.49,13.12,(-9.76,-17.57,;-8.43,-18.35,;-7.09,-17.6,;-7.09,-16.06,;-8.41,-15.28,;-8.4,-13.73,;-9.73,-12.95,;-9.72,-11.41,;-11.06,-10.63,;-8.38,-10.64,;-5.76,-18.38,;-5.77,-19.91,;-4.42,-17.61,;-3.09,-18.39,;-3.1,-19.93,;-4.44,-20.7,;-4.45,-22.24,;-5.78,-23,;-5.8,-24.54,;-1.74,-17.63,;-1.73,-16.1,;-.42,-18.41,;-0,-19.94,;1.55,-19.94,;2.08,-18.51,;.87,-17.56,;.94,-16,;-.36,-15.18,;2.3,-15.29,;3.6,-16.11,;3.53,-17.65,;4.83,-18.49,;6.26,-17.92,;7.23,-19.11,;6.4,-20.41,;6.81,-21.89,;5.72,-22.98,;4.24,-22.59,;3.84,-21.1,;4.92,-20.02,;4.97,-15.4,;5.05,-13.86,;6.27,-16.23,;7.64,-15.53,;8.93,-16.36,;8.86,-17.9,;10.3,-15.65,;11.59,-16.49,;11.52,-18.02,;12.82,-18.86,;12.82,-20.4,;14.19,-18.15,;12.96,-15.78,;14.25,-16.61,;13.04,-14.25,;7.72,-13.99,;7.71,-12.44,;9.26,-14.02,;6.18,-13.96,)|
Show InChI InChI=1S/C41H67N11O7/c1-24(2)21-31(39(58)59)50-37(56)33(41(3,4)5)51-35(54)30(22-25-23-47-27-14-8-7-13-26(25)27)49-36(55)32-17-12-20-52(32)38(57)29(15-9-10-18-42)48-34(53)28(45-6)16-11-19-46-40(43)44/h7-8,13-14,23-24,28-33,45,47H,9-12,15-22,42H2,1-6H3,(H,48,53)(H,49,55)(H,50,56)(H,51,54)(H,58,59)(H4,43,44,46)/t28-,29-,30-,31-,32-,33+/m0/s1
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95n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Binding affinity to human NTR1


J Med Chem 52: 1803-13 (2009)


Article DOI: 10.1021/jm801072v
BindingDB Entry DOI: 10.7270/Q2VD6Z9D
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50257197
PNG
((S)-2-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-((S)-2-a...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)N=[N+]=[N-])C(C)(C)C)C(O)=O |r,wU:42.52,8.8,wD:26.27,12.24,4.4,33.41,(41.33,-22.15,;41.33,-20.61,;42.7,-19.9,;40.04,-19.77,;40.11,-18.24,;38.81,-17.4,;37.45,-18.12,;37.38,-19.65,;36.15,-17.28,;34.78,-17.99,;33.49,-17.15,;33.56,-15.61,;32.11,-17.87,;32.05,-19.4,;33.34,-20.24,;34.77,-19.67,;35.75,-20.86,;34.92,-22.16,;35.32,-23.64,;34.24,-24.73,;32.75,-24.34,;32.35,-22.85,;33.43,-21.77,;30.82,-17.04,;29.45,-17.75,;28.16,-16.93,;29.38,-19.31,;30.6,-20.26,;30.06,-21.69,;28.51,-21.69,;28.09,-20.16,;26.77,-19.38,;26.78,-17.85,;25.42,-20.14,;25.41,-21.68,;24.08,-22.45,;24.06,-23.99,;22.73,-24.75,;22.71,-26.29,;24.09,-19.37,;22.76,-20.13,;22.74,-21.66,;21.43,-19.35,;21.43,-17.81,;20.1,-17.03,;20.11,-15.48,;18.79,-14.7,;18.8,-13.16,;17.46,-12.38,;20.13,-12.39,;20.08,-20.1,;18.75,-19.32,;17.41,-18.55,;36.23,-15.74,;36.22,-14.19,;37.77,-15.77,;34.69,-15.71,;41.48,-17.53,;42.77,-18.36,;41.55,-16,)|
Show InChI InChI=1S/C40H63N13O7/c1-23(2)20-30(38(59)60)49-36(57)32(40(3,4)5)50-34(55)29(21-24-22-46-26-13-7-6-12-25(24)26)48-35(56)31-16-11-19-53(31)37(58)28(14-8-9-17-41)47-33(54)27(51-52-44)15-10-18-45-39(42)43/h6-7,12-13,22-23,27-32,46H,8-11,14-21,41H2,1-5H3,(H,47,54)(H,48,56)(H,49,57)(H,50,55)(H,59,60)(H4,42,43,45)/t27-,28-,29-,30-,31-,32+/m0/s1
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105n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Displacement of [125I]I-Tyr(3)NT from human NTR1


J Med Chem 52: 1803-13 (2009)


Article DOI: 10.1021/jm801072v
BindingDB Entry DOI: 10.7270/Q2VD6Z9D
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50257190
PNG
((S)-2-((S)-2-((S)-2-((S)-1-((S)-2-((S)-3-acetamido...)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](-[#6])=O)C([#6])([#6])[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C41H68N10O9/c1-24(2)21-31(39(59)60)49-37(57)34(41(4,5)6)50-35(55)30(22-26-14-16-28(53)17-15-26)48-36(56)32-13-10-20-51(32)38(58)29(12-9-19-45-40(43)44)47-33(54)23-27(46-25(3)52)11-7-8-18-42/h14-17,24,27,29-32,34,53H,7-13,18-23,42H2,1-6H3,(H,46,52)(H,47,54)(H,48,56)(H,49,57)(H,50,55)(H,59,60)(H4,43,44,45)/t27-,29-,30-,31-,32-,34+/m0/s1
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136n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Displacement of [125I]I-Tyr(3)NT from human NTR1


J Med Chem 52: 1803-13 (2009)


Article DOI: 10.1021/jm801072v
BindingDB Entry DOI: 10.7270/Q2VD6Z9D
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50240339
PNG
((S)-2-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-((S)-5-g...)
Show SMILES CN[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)=O)C(C)(C)C |r,wU:2.1,43.45,wD:25.26,29.29,47.49,13.12,(-9.76,-17.57,;-8.43,-18.35,;-7.09,-17.6,;-7.09,-16.06,;-8.41,-15.28,;-8.4,-13.73,;-9.73,-12.95,;-9.72,-11.41,;-11.06,-10.63,;-8.38,-10.64,;-5.76,-18.38,;-5.77,-19.91,;-4.42,-17.61,;-3.09,-18.39,;-3.1,-19.93,;-4.44,-20.7,;-4.45,-22.24,;-5.78,-23,;-5.8,-24.54,;-1.74,-17.63,;-1.73,-16.1,;-.42,-18.41,;-0,-19.94,;1.55,-19.94,;2.08,-18.51,;.87,-17.56,;.94,-16,;-.36,-15.18,;2.3,-15.29,;3.6,-16.11,;3.53,-17.65,;4.83,-18.49,;6.26,-17.92,;7.23,-19.11,;6.4,-20.41,;6.81,-21.89,;5.72,-22.98,;4.24,-22.59,;3.84,-21.1,;4.92,-20.02,;4.97,-15.4,;5.05,-13.86,;6.27,-16.23,;7.64,-15.53,;8.93,-16.36,;8.86,-17.9,;10.3,-15.65,;11.59,-16.49,;11.52,-18.02,;12.82,-18.86,;12.82,-20.4,;14.19,-18.15,;12.96,-15.78,;14.25,-16.61,;13.04,-14.25,;7.72,-13.99,;7.71,-12.44,;9.26,-14.02,;6.18,-13.96,)|
Show InChI InChI=1S/C41H67N11O7/c1-24(2)21-31(39(58)59)50-37(56)33(41(3,4)5)51-35(54)30(22-25-23-47-27-14-8-7-13-26(25)27)49-36(55)32-17-12-20-52(32)38(57)29(15-9-10-18-42)48-34(53)28(45-6)16-11-19-46-40(43)44/h7-8,13-14,23-24,28-33,45,47H,9-12,15-22,42H2,1-6H3,(H,48,53)(H,49,55)(H,50,56)(H,51,54)(H,58,59)(H4,43,44,46)/t28-,29-,30-,31-,32-,33+/m0/s1
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180n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Displacement of [125I]I-Tyr(3)NT from human NTR1


J Med Chem 52: 1803-13 (2009)


Article DOI: 10.1021/jm801072v
BindingDB Entry DOI: 10.7270/Q2VD6Z9D
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50396023
PNG
(CHEMBL2169919)
Show SMILES CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12 |r|
Show InChI InChI=1S/C28H41N7O4/c1-17(2)34(13-6-12-30-27(38)33-19-9-7-18(8-10-19)28(3,4)5)15-21-22(36)23(37)26(39-21)35-14-11-20-24(29)31-16-32-25(20)35/h7-11,14,16-17,21-23,26,36-37H,6,12-13,15H2,1-5H3,(H2,29,31,32)(H2,30,33,38)/t21-,22-,23-,26-/m1/s1
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300n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DOT1L using [3H]-SAM as substrate after 30 mins


Eur J Med Chem 56: 179-194 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.010
BindingDB Entry DOI: 10.7270/Q2TQ62NX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
N-lysine methyltransferase SMYD2


(Homo sapiens (Human))
BDBM50396022
PNG
(CHEMBL2169920)
Show SMILES Oc1ccc(CCNCCN(C2CCCCC2)C(=O)CCNCCc2ccc(Cl)c(Cl)c2)c2OCC(=O)Nc12
Show InChI InChI=1S/C29H38Cl2N4O4/c30-23-8-6-20(18-24(23)31)10-13-32-15-12-27(38)35(22-4-2-1-3-5-22)17-16-33-14-11-21-7-9-25(36)28-29(21)39-19-26(37)34-28/h6-9,18,22,32-33,36H,1-5,10-17,19H2,(H,34,37)
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300n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive binding affinity to full length human SMYD2 amino acid 1 to 433 expressed in Escherichia coli BL21 (DE3) after 90 mins by radioactive fil...


Eur J Med Chem 56: 179-194 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.010
BindingDB Entry DOI: 10.7270/Q2TQ62NX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50257195
PNG
((S)-2-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-((S)-2-a...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(C)(C)C)C(O)=O |r,wU:42.45,8.8,wD:26.27,12.24,4.4,33.41,(12.82,-5.57,;12.82,-4.03,;14.19,-3.33,;11.52,-3.2,;11.59,-1.66,;10.3,-.82,;8.93,-1.54,;8.86,-3.07,;7.64,-.7,;6.27,-1.41,;4.97,-.57,;5.05,.97,;3.6,-1.29,;3.53,-2.82,;4.83,-3.66,;6.26,-3.09,;7.23,-4.28,;6.4,-5.58,;6.81,-7.06,;5.72,-8.15,;4.24,-7.76,;3.84,-6.27,;4.92,-5.19,;2.3,-.46,;.94,-1.17,;-.36,-.35,;.87,-2.73,;2.08,-3.68,;1.55,-5.11,;-0,-5.11,;-.42,-3.58,;-1.74,-2.8,;-1.73,-1.27,;-3.09,-3.56,;-3.1,-5.1,;-4.44,-5.87,;-4.45,-7.41,;-5.78,-8.17,;-5.8,-9.71,;-4.42,-2.79,;-5.76,-3.55,;-5.77,-5.08,;-7.09,-2.77,;-8.43,-3.52,;-7.09,-1.23,;-8.42,-.45,;-8.4,1.09,;-9.73,1.88,;-9.72,3.42,;-11.06,4.19,;-8.38,4.19,;7.72,.83,;7.7,2.39,;9.26,.81,;6.17,.87,;12.96,-.95,;14.25,-1.79,;13.04,.58,)|
Show InChI InChI=1S/C40H65N11O7/c1-23(2)20-30(38(57)58)49-36(55)32(40(3,4)5)50-34(53)29(21-24-22-46-27-14-7-6-12-25(24)27)48-35(54)31-16-11-19-51(31)37(56)28(15-8-9-17-41)47-33(52)26(42)13-10-18-45-39(43)44/h6-7,12,14,22-23,26,28-32,46H,8-11,13,15-21,41-42H2,1-5H3,(H,47,52)(H,48,54)(H,49,55)(H,50,53)(H,57,58)(H4,43,44,45)/t26-,28-,29-,30-,31-,32+/m0/s1
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303n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Displacement of [125I]I-Tyr(3)NT from human NTR1


J Med Chem 52: 1803-13 (2009)


Article DOI: 10.1021/jm801072v
BindingDB Entry DOI: 10.7270/Q2VD6Z9D
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50396014
PNG
(CHEMBL2169888)
Show SMILES N[C@@H]1C[C@H]1c1cc(F)cc(F)c1OCc1ccccc1 |r|
Show InChI InChI=1S/C16H15F2NO/c17-11-6-13(12-8-15(12)19)16(14(18)7-11)20-9-10-4-2-1-3-5-10/h1-7,12,15H,8-9,19H2/t12-,15+/m0/s1
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610n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of LSD1


Eur J Med Chem 56: 179-194 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.010
BindingDB Entry DOI: 10.7270/Q2TQ62NX
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50257199
PNG
((S)-2-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-(5-guani...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CCCCN=C(N)N)C(C)(C)C)C(O)=O |r,wU:8.8,wD:26.27,12.24,4.4,33.41,(40.62,-38.86,;40.62,-37.31,;41.99,-36.61,;39.33,-36.48,;39.39,-34.94,;38.1,-34.11,;36.73,-34.82,;36.67,-36.36,;35.44,-33.99,;34.07,-34.69,;32.78,-33.86,;32.85,-32.32,;31.4,-34.57,;31.33,-36.11,;32.63,-36.94,;34.06,-36.38,;35.04,-37.57,;34.2,-38.86,;34.61,-40.35,;33.53,-41.44,;32.04,-41.04,;31.64,-39.56,;32.72,-38.48,;30.1,-33.74,;28.74,-34.46,;27.45,-33.63,;28.67,-36.01,;29.89,-36.97,;29.35,-38.39,;27.8,-38.39,;27.38,-36.87,;26.06,-36.09,;26.07,-34.55,;24.71,-36.84,;24.7,-38.39,;23.36,-39.16,;23.35,-40.7,;22.02,-41.46,;22,-43,;23.38,-36.07,;22.04,-36.84,;22.03,-38.37,;20.71,-36.06,;20.72,-34.52,;19.39,-33.73,;19.4,-32.19,;18.07,-31.41,;18.09,-29.87,;16.76,-29.1,;19.42,-29.11,;35.52,-32.45,;35.51,-30.9,;37.06,-32.48,;33.98,-32.42,;40.76,-34.24,;42.05,-35.07,;40.84,-32.7,)|
Show InChI InChI=1S/C40H64N10O7/c1-24(2)21-30(38(56)57)48-36(54)33(40(3,4)5)49-34(52)29(22-25-23-45-27-14-7-6-13-26(25)27)47-35(53)31-16-12-20-50(31)37(55)28(15-8-10-18-41)46-32(51)17-9-11-19-44-39(42)43/h6-7,13-14,23-24,28-31,33,45H,8-12,15-22,41H2,1-5H3,(H,46,51)(H,47,53)(H,48,54)(H,49,52)(H,56,57)(H4,42,43,44)/t28-,29-,30-,31-,33+/m0/s1
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631n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Displacement of [125I]I-Tyr(3)NT from human NTR1


J Med Chem 52: 1803-13 (2009)


Article DOI: 10.1021/jm801072v
BindingDB Entry DOI: 10.7270/Q2VD6Z9D
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50257196
PNG
((S)-2-((S)-2-((S)-2-((S)-1-((S)-2-((S)-2-acetamido...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(C)(C)C)C(O)=O |r,wU:42.52,8.8,wD:26.27,12.24,4.4,33.41,(40.23,-7.27,;40.23,-5.73,;41.6,-5.02,;38.93,-4.89,;39,-3.35,;37.71,-2.52,;36.34,-3.23,;36.27,-4.77,;35.05,-2.4,;33.68,-3.1,;32.38,-2.27,;32.46,-.73,;31.01,-2.98,;30.94,-4.52,;32.24,-5.35,;33.67,-4.79,;34.64,-5.98,;33.81,-7.27,;34.22,-8.76,;33.13,-9.85,;31.65,-9.45,;31.25,-7.97,;32.33,-6.89,;29.71,-2.15,;28.35,-2.87,;27.05,-2.04,;28.28,-4.42,;29.49,-5.38,;28.96,-6.8,;27.41,-6.8,;26.99,-5.28,;25.67,-4.5,;25.68,-2.96,;24.32,-5.25,;24.31,-6.8,;22.97,-7.57,;22.96,-9.11,;21.63,-9.87,;21.61,-11.41,;22.99,-4.48,;21.65,-5.25,;21.64,-6.78,;20.32,-4.47,;20.33,-2.93,;19,-2.14,;19.01,-.6,;17.68,.18,;17.69,1.72,;16.35,2.5,;19.03,2.49,;18.98,-5.22,;17.65,-4.44,;16.31,-5.2,;17.66,-2.9,;35.13,-.86,;35.12,.69,;36.67,-.89,;33.59,-.83,;40.37,-2.65,;41.66,-3.48,;40.45,-1.11,)|
Show InChI InChI=1S/C42H67N11O8/c1-24(2)21-32(40(60)61)51-38(58)34(42(4,5)6)52-36(56)31(22-26-23-47-28-14-8-7-13-27(26)28)50-37(57)33-17-12-20-53(33)39(59)30(15-9-10-18-43)49-35(55)29(48-25(3)54)16-11-19-46-41(44)45/h7-8,13-14,23-24,29-34,47H,9-12,15-22,43H2,1-6H3,(H,48,54)(H,49,55)(H,50,57)(H,51,58)(H,52,56)(H,60,61)(H4,44,45,46)/t29-,30-,31-,32-,33-,34+/m0/s1
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647n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Displacement of [125I]I-Tyr(3)NT from human NTR1


J Med Chem 52: 1803-13 (2009)


Article DOI: 10.1021/jm801072v
BindingDB Entry DOI: 10.7270/Q2VD6Z9D
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50396015
PNG
(CHEMBL2169921)
Show SMILES N[C@@H]1C[C@H]1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 |r|
Show InChI InChI=1S/C26H27N3O3/c27-23-16-22(23)20-11-13-21(14-12-20)28-25(30)24(15-18-7-3-1-4-8-18)29-26(31)32-17-19-9-5-2-6-10-19/h1-14,22-24H,15-17,27H2,(H,28,30)(H,29,31)/t22-,23+,24?/m0/s1
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1.30E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human LSD1 using histone H3 peptide as substrate


Eur J Med Chem 56: 179-194 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.010
BindingDB Entry DOI: 10.7270/Q2TQ62NX
More data for this
Ligand-Target Pair
DNA repair protein REV1


(Homo sapiens)
BDBM50463119
PNG
(CHEMBL4240676)
Show SMILES CC(C(C)=O)n1c(CN2CCN(CC2)c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C22H27ClN6O3/c1-14(15(2)30)29-18(24-20-19(29)21(31)26(4)22(32)25(20)3)13-27-8-10-28(11-9-27)17-7-5-6-16(23)12-17/h5-7,12,14H,8-11,13H2,1-4H3
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2.00E+3n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(D...


Bioorg Med Chem 26: 4301-4309 (2018)


Article DOI: 10.1016/j.bmc.2018.07.029
BindingDB Entry DOI: 10.7270/Q2K93B5H
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM50257198
PNG
((S)-2-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-((S)-2-a...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@](C)(N)CCCN=C(N)N)C(C)(C)C)C(O)=O |r,wU:42.46,8.8,wD:26.27,42.45,12.24,4.4,33.41,(12.05,-38.34,;12.05,-36.8,;13.42,-36.1,;10.76,-35.96,;10.82,-34.42,;9.53,-33.59,;8.17,-34.3,;8.1,-35.83,;6.87,-33.46,;5.5,-34.17,;4.21,-33.33,;4.29,-31.8,;2.84,-34.05,;2.77,-35.59,;4.07,-36.43,;5.49,-35.86,;6.47,-37.05,;5.65,-38.34,;6.05,-39.83,;4.97,-40.92,;3.48,-40.53,;3.07,-39.04,;4.15,-37.96,;1.54,-33.22,;.17,-33.93,;-1.12,-33.11,;.11,-35.49,;1.32,-36.45,;.79,-37.87,;-.77,-37.87,;-1.18,-36.35,;-2.51,-35.56,;-2.5,-34.03,;-3.85,-36.32,;-3.86,-37.86,;-5.2,-38.64,;-5.21,-40.18,;-6.55,-40.94,;-6.56,-42.47,;-5.18,-35.55,;-6.52,-36.31,;-6.53,-37.84,;-7.85,-35.53,;-8.62,-36.87,;-9.19,-34.75,;-7.08,-34.2,;-7.85,-32.86,;-7.08,-31.53,;-7.84,-30.2,;-7.07,-28.86,;-7.85,-27.51,;-5.52,-28.85,;6.95,-31.92,;6.94,-30.37,;8.49,-31.95,;5.41,-31.89,;12.2,-33.72,;13.49,-34.55,;12.27,-32.18,)|
Show InChI InChI=1S/C41H67N11O7/c1-24(2)21-30(37(57)58)49-35(55)32(40(3,4)5)51-33(53)29(22-25-23-47-27-14-8-7-13-26(25)27)48-34(54)31-16-11-20-52(31)36(56)28(15-9-10-18-42)50-38(59)41(6,45)17-12-19-46-39(43)44/h7-8,13-14,23-24,28-32,47H,9-12,15-22,42,45H2,1-6H3,(H,48,54)(H,49,55)(H,50,59)(H,51,53)(H,57,58)(H4,43,44,46)/t28-,29-,30-,31-,32+,41-/m0/s1
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2.17E+3n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Displacement of [125I]I-Tyr(3)NT from human NTR1


J Med Chem 52: 1803-13 (2009)


Article DOI: 10.1021/jm801072v
BindingDB Entry DOI: 10.7270/Q2VD6Z9D
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50346874
PNG
(CHEMBL1797649)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7]-[#6]-1-[#6]-[#6]-1)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7])-[#6@@H](-[#6])-[#8])-[#6@@H](-[#6])-[#8])-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C97H176N36O28/c1-48(2)44-66(87(153)118-52(6)94(160)161)128-84(150)64(32-34-69(102)138)124-79(145)58(23-11-15-37-99)122-82(148)62(27-19-41-112-96(106)107)126-89(155)68-29-21-43-133(68)93(159)51(5)117-78(144)57(22-10-14-36-98)119-72(141)46-114-71(140)45-115-90(156)73(53(7)135)130-88(154)67(47-134)129-83(149)59(24-12-16-38-100)123-81(147)61(26-18-40-111-95(104)105)121-77(143)50(4)116-91(157)74(54(8)136)131-86(152)65(33-35-70(103)139)125-80(146)60(25-13-17-39-110-56-30-31-56)127-92(158)75(55(9)137)132-85(151)63(120-76(142)49(3)101)28-20-42-113-97(108)109/h48-68,73-75,110,134-137H,10-47,98-101H2,1-9H3,(H2,102,138)(H2,103,139)(H,114,140)(H,115,156)(H,116,157)(H,117,144)(H,118,153)(H,119,141)(H,120,142)(H,121,143)(H,122,148)(H,123,147)(H,124,145)(H,125,146)(H,126,155)(H,127,158)(H,128,150)(H,129,149)(H,130,154)(H,131,152)(H,132,151)(H,160,161)(H4,104,105,111)(H4,106,107,112)(H4,108,109,113)/t49-,50-,51-,52-,53+,54+,55+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-/m0/s1
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2.70E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant LSD1 catalytic domain amino acid 178 to 831 expressed in Sf9 cells infected with baculovirus using diMeK4H3-21 as substrate


Eur J Med Chem 56: 179-194 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.010
BindingDB Entry DOI: 10.7270/Q2TQ62NX
More data for this
Ligand-Target Pair
DNA repair protein REV1


(Homo sapiens)
BDBM50463115
PNG
(CHEMBL1717725)
Show SMILES Cc1ccc(cc1S(=O)(=O)N1CCOCC1)C(=O)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C22H27N3O4S/c1-18-7-8-19(17-21(18)30(27,28)25-13-15-29-16-14-25)22(26)24-11-9-23(10-12-24)20-5-3-2-4-6-20/h2-8,17H,9-16H2,1H3
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3.00E+3n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(D...


Bioorg Med Chem 26: 4301-4309 (2018)


Article DOI: 10.1016/j.bmc.2018.07.029
BindingDB Entry DOI: 10.7270/Q2K93B5H
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50346862
PNG
(CHEMBL1215658)
Show SMILES N[C@@H]1C[C@H]1c1ccc(OCC[C@H](NC(=O)c2ccccc2)C(=O)NCc2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H29N3O3/c28-24-17-23(24)20-11-13-22(14-12-20)33-16-15-25(30-26(31)21-9-5-2-6-10-21)27(32)29-18-19-7-3-1-4-8-19/h1-14,23-25H,15-18,28H2,(H,29,32)(H,30,31)/t23-,24+,25-/m0/s1
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3.10E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of N terminal hexahistidine-tag recombinant human LSD1 expressed in Escherichia coli BL21 (DE3) using histone H3 peptide as substrate prei...


Eur J Med Chem 56: 179-194 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.010
BindingDB Entry DOI: 10.7270/Q2TQ62NX
More data for this
Ligand-Target Pair
DNA repair protein REV1


(Homo sapiens)
BDBM50463120
PNG
(CHEMBL1721787)
Show SMILES CCc1ccc(NC(=O)CN2CCN(CC2)c2ccc(OC)cc2)cc1
Show InChI InChI=1S/C21H27N3O2/c1-3-17-4-6-18(7-5-17)22-21(25)16-23-12-14-24(15-13-23)19-8-10-20(26-2)11-9-19/h4-11H,3,12-16H2,1-2H3,(H,22,25)
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3.60E+3n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(D...


Bioorg Med Chem 26: 4301-4309 (2018)


Article DOI: 10.1016/j.bmc.2018.07.029
BindingDB Entry DOI: 10.7270/Q2K93B5H
More data for this
Ligand-Target Pair
DNA repair protein REV1


(Homo sapiens)
BDBM50463107
PNG
(CHEMBL4245882)
Show SMILES CCCc1cc(C(=O)OC)c(NC(=O)C2CCN(CC2)C(C)=O)s1
Show InChI InChI=1S/C17H24N2O4S/c1-4-5-13-10-14(17(22)23-3)16(24-13)18-15(21)12-6-8-19(9-7-12)11(2)20/h10,12H,4-9H2,1-3H3,(H,18,21)
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3.60E+3n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(D...


Bioorg Med Chem 26: 4301-4309 (2018)


Article DOI: 10.1016/j.bmc.2018.07.029
BindingDB Entry DOI: 10.7270/Q2K93B5H
More data for this
Ligand-Target Pair
DNA repair protein REV1


(Homo sapiens)
BDBM50463117
PNG
(CHEMBL4249624)
Show SMILES CC1CCc2c(C1)sc(NC(=O)C1CCN(CC1)C(C)=O)c2C(=O)NC1CC1
Show InChI InChI=1S/C21H29N3O3S/c1-12-3-6-16-17(11-12)28-21(18(16)20(27)22-15-4-5-15)23-19(26)14-7-9-24(10-8-14)13(2)25/h12,14-15H,3-11H2,1-2H3,(H,22,27)(H,23,26)
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4.60E+3n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(D...


Bioorg Med Chem 26: 4301-4309 (2018)


Article DOI: 10.1016/j.bmc.2018.07.029
BindingDB Entry DOI: 10.7270/Q2K93B5H
More data for this
Ligand-Target Pair
DNA repair protein REV1


(Homo sapiens)
BDBM50463116
PNG
(CHEMBL4237457)
Show SMILES CCS(=O)(=O)N(C)c1ccc(cc1)C(=O)N1CCN(CC1)c1ccccc1OC
Show InChI InChI=1S/C21H27N3O4S/c1-4-29(26,27)22(2)18-11-9-17(10-12-18)21(25)24-15-13-23(14-16-24)19-7-5-6-8-20(19)28-3/h5-12H,4,13-16H2,1-3H3
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4.70E+3n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(D...


Bioorg Med Chem 26: 4301-4309 (2018)


Article DOI: 10.1016/j.bmc.2018.07.029
BindingDB Entry DOI: 10.7270/Q2K93B5H
More data for this
Ligand-Target Pair
DNA repair protein REV1


(Homo sapiens)
BDBM50463122
PNG
(CHEMBL4249812)
Show SMILES COc1ccc(OC)c(c1)-c1csc(n1)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C20H21N3O4S/c1-25-14-5-6-17(26-2)15(12-14)16-13-28-20(21-16)23-9-7-22(8-10-23)19(24)18-4-3-11-27-18/h3-6,11-13H,7-10H2,1-2H3
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4.80E+3n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(D...


Bioorg Med Chem 26: 4301-4309 (2018)


Article DOI: 10.1016/j.bmc.2018.07.029
BindingDB Entry DOI: 10.7270/Q2K93B5H
More data for this
Ligand-Target Pair
DNA repair protein REV1


(Homo sapiens)
BDBM50463118
PNG
(CHEMBL4246571)
Show SMILES CCCCc1ccc(cc1)-n1nnc(C(=O)N(C)C2CCS(=O)(=O)C2)c1C
Show InChI InChI=1S/C19H26N4O3S/c1-4-5-6-15-7-9-16(10-8-15)23-14(2)18(20-21-23)19(24)22(3)17-11-12-27(25,26)13-17/h7-10,17H,4-6,11-13H2,1-3H3
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4.90E+3n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(D...


Bioorg Med Chem 26: 4301-4309 (2018)


Article DOI: 10.1016/j.bmc.2018.07.029
BindingDB Entry DOI: 10.7270/Q2K93B5H
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50346534
PNG
(CHEMBL1797705)
Show SMILES N[C@H]1C[C@@H]1c1cccc(OCC[C@H](NC(=O)c2ccccc2)C(=O)NCc2ccccc2)c1 |r|
Show InChI InChI=1S/C27H29N3O3/c28-24-17-23(24)21-12-7-13-22(16-21)33-15-14-25(30-26(31)20-10-5-2-6-11-20)27(32)29-18-19-8-3-1-4-9-19/h1-13,16,23-25H,14-15,17-18,28H2,(H,29,32)(H,30,31)/t23-,24+,25+/m1/s1
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5.70E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of N terminal hexahistidine-tag recombinant human LSD1 expressed in Escherichia coli BL21 (DE3) using histone H3 peptide as substrate prei...


Eur J Med Chem 56: 179-194 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.010
BindingDB Entry DOI: 10.7270/Q2TQ62NX
More data for this
Ligand-Target Pair
DNA repair protein REV1


(Homo sapiens)
BDBM50463106
PNG
(CHEMBL4238011)
Show SMILES CCc1ccc(NC(=O)CN2CCN(CC2)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C20H24FN3O/c1-2-16-3-7-18(8-4-16)22-20(25)15-23-11-13-24(14-12-23)19-9-5-17(21)6-10-19/h3-10H,2,11-15H2,1H3,(H,22,25)
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6.90E+3n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(D...


Bioorg Med Chem 26: 4301-4309 (2018)


Article DOI: 10.1016/j.bmc.2018.07.029
BindingDB Entry DOI: 10.7270/Q2K93B5H
More data for this
Ligand-Target Pair
DNA repair protein REV1


(Homo sapiens)
BDBM50463105
PNG
(CHEMBL4244254)
Show SMILES COC(=O)c1cc(C)sc1NC(=O)C1CCN(CC1)C(C)=O
Show InChI InChI=1S/C15H20N2O4S/c1-9-8-12(15(20)21-3)14(22-9)16-13(19)11-4-6-17(7-5-11)10(2)18/h8,11H,4-7H2,1-3H3,(H,16,19)
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7.40E+3n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(D...


Bioorg Med Chem 26: 4301-4309 (2018)


Article DOI: 10.1016/j.bmc.2018.07.029
BindingDB Entry DOI: 10.7270/Q2K93B5H
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50346865
PNG
(2-PFPA | CHEMBL1797642)
Show SMILES NC1CC1c1c(F)c(F)c(F)c(F)c1F
Show InChI InChI=1S/C9H6F5N/c10-5-4(2-1-3(2)15)6(11)8(13)9(14)7(5)12/h2-3H,1,15H2
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8.90E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of LSD1


Eur J Med Chem 56: 179-194 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.010
BindingDB Entry DOI: 10.7270/Q2TQ62NX
More data for this
Ligand-Target Pair
DNA repair protein REV1


(Homo sapiens)
BDBM50463108
PNG
(CHEMBL4244874)
Show SMILES CCn1c2ccccc2c2cc(NC(=O)N3CCC(CC3)C(C)=O)ccc12
Show InChI InChI=1S/C22H25N3O2/c1-3-25-20-7-5-4-6-18(20)19-14-17(8-9-21(19)25)23-22(27)24-12-10-16(11-13-24)15(2)26/h4-9,14,16H,3,10-13H2,1-2H3,(H,23,27)
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8.90E+3n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(D...


Bioorg Med Chem 26: 4301-4309 (2018)


Article DOI: 10.1016/j.bmc.2018.07.029
BindingDB Entry DOI: 10.7270/Q2K93B5H
More data for this
Ligand-Target Pair
DNA repair protein REV1


(Homo sapiens)
BDBM50463113
PNG
(CHEMBL4238016)
Show SMILES CCCc1cc(C(=O)OCC)c(NC(=O)C2CCN(CC2)C(C)=O)s1
Show InChI InChI=1S/C18H26N2O4S/c1-4-6-14-11-15(18(23)24-5-2)17(25-14)19-16(22)13-7-9-20(10-8-13)12(3)21/h11,13H,4-10H2,1-3H3,(H,19,22)
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1.16E+4n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(D...


Bioorg Med Chem 26: 4301-4309 (2018)


Article DOI: 10.1016/j.bmc.2018.07.029
BindingDB Entry DOI: 10.7270/Q2K93B5H
More data for this
Ligand-Target Pair
DNA repair protein REV1


(Homo sapiens)
BDBM50463114
PNG
(CHEMBL4241371)
Show SMILES CCCC1CCc2c(C1)sc(NC(=O)C1CCN(CC1)C(C)=O)c2C(N)=O
Show InChI InChI=1S/C20H29N3O3S/c1-3-4-13-5-6-15-16(11-13)27-20(17(15)18(21)25)22-19(26)14-7-9-23(10-8-14)12(2)24/h13-14H,3-11H2,1-2H3,(H2,21,25)(H,22,26)
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1.19E+4n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(D...


Bioorg Med Chem 26: 4301-4309 (2018)


Article DOI: 10.1016/j.bmc.2018.07.029
BindingDB Entry DOI: 10.7270/Q2K93B5H
More data for this
Ligand-Target Pair
DNA repair protein REV1


(Homo sapiens)
BDBM50463103
PNG
(CHEMBL4237396)
Show SMILES COc1cc2CCN(Cc3ccc(OCc4ccccc4)cc3)Cc2cc1OC
Show InChI InChI=1S/C25H27NO3/c1-27-24-14-21-12-13-26(17-22(21)15-25(24)28-2)16-19-8-10-23(11-9-19)29-18-20-6-4-3-5-7-20/h3-11,14-15H,12-13,16-18H2,1-2H3
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1.45E+4n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(D...


Bioorg Med Chem 26: 4301-4309 (2018)


Article DOI: 10.1016/j.bmc.2018.07.029
BindingDB Entry DOI: 10.7270/Q2K93B5H
More data for this
Ligand-Target Pair
DNA repair protein REV1


(Homo sapiens)
BDBM50463123
PNG
(CHEMBL4239688)
Show SMILES Cc1cccc(N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c1C
Show InChI InChI=1S/C20H24FN3O/c1-15-4-3-5-19(16(15)2)24-12-10-23(11-13-24)14-20(25)22-18-8-6-17(21)7-9-18/h3-9H,10-14H2,1-2H3,(H,22,25)
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1.48E+4n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(D...


Bioorg Med Chem 26: 4301-4309 (2018)


Article DOI: 10.1016/j.bmc.2018.07.029
BindingDB Entry DOI: 10.7270/Q2K93B5H
More data for this
Ligand-Target Pair
DNA repair protein REV1


(Homo sapiens)
BDBM50463111
PNG
(CHEMBL4239342)
Show SMILES CC1CCc2c(C1)sc(NC(=O)C1CCN(CC1)C(C)=O)c2C(N)=O
Show InChI InChI=1S/C18H25N3O3S/c1-10-3-4-13-14(9-10)25-18(15(13)16(19)23)20-17(24)12-5-7-21(8-6-12)11(2)22/h10,12H,3-9H2,1-2H3,(H2,19,23)(H,20,24)
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
1.57E+4n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(D...


Bioorg Med Chem 26: 4301-4309 (2018)


Article DOI: 10.1016/j.bmc.2018.07.029
BindingDB Entry DOI: 10.7270/Q2K93B5H
More data for this
Ligand-Target Pair
DNA repair protein REV1


(Homo sapiens)
BDBM50463109
PNG
(CHEMBL4241418)
Show SMILES CC(C)(C)C(=O)N1CCN(CC1)c1ccc(NC(=O)c2cccnc2)cc1Cl
Show InChI InChI=1S/C21H25ClN4O2/c1-21(2,3)20(28)26-11-9-25(10-12-26)18-7-6-16(13-17(18)22)24-19(27)15-5-4-8-23-14-15/h4-8,13-14H,9-12H2,1-3H3,(H,24,27)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem
Article
PubMed
1.90E+4n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(D...


Bioorg Med Chem 26: 4301-4309 (2018)


Article DOI: 10.1016/j.bmc.2018.07.029
BindingDB Entry DOI: 10.7270/Q2K93B5H
More data for this
Ligand-Target Pair
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