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Compile Data Set for Download or QSAR

Found 839 hits with Last Name = 'long' and Initial = 'yq'   
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
Trypsin


(Homo sapiens (Human))
BDBM50421510
PNG
(CHEMBL239127)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#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](-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6]-1=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-2)-[#6@@H](-[#6])-[#8])-[#6@@H](-[#6])-[#6]-[#6]
Show InChI InChI=1S/C67H104N18O18S2/c1-6-35(3)51-62(99)79-44-33-104-105-34-45(78-55(92)39(20-13-25-71-67(69)70)73-49(88)31-72-54(91)41(30-50(89)90)75-60(97)46-21-14-26-83(46)64(101)42(76-58(44)95)29-38-17-9-8-10-18-38)59(96)82-53(37(5)87)63(100)74-40(19-11-12-24-68)56(93)77-43(32-86)57(94)81-52(36(4)7-2)66(103)85-28-16-23-48(85)65(102)84-27-15-22-47(84)61(98)80-51/h8-10,17-18,35-37,39-48,51-53,86-87H,6-7,11-16,19-34,68H2,1-5H3,(H,72,91)(H,73,88)(H,74,100)(H,75,97)(H,76,95)(H,77,93)(H,78,92)(H,79,99)(H,80,98)(H,81,94)(H,82,96)(H,89,90)(H4,69,70,71)/t35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,46+,47-,48-,51-,52-,53-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Sunflower beta-trypsin


Bioorg Med Chem Lett 11: 2515-9 (2001)


BindingDB Entry DOI: 10.7270/Q2TH8M0Q
More data for this
Ligand-Target Pair
Suppressor of tumorigenicity 14 protein


(Homo sapiens (Human))
BDBM50421510
PNG
(CHEMBL239127)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#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](-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6]-1=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-2)-[#6@@H](-[#6])-[#8])-[#6@@H](-[#6])-[#6]-[#6]
Show InChI InChI=1S/C67H104N18O18S2/c1-6-35(3)51-62(99)79-44-33-104-105-34-45(78-55(92)39(20-13-25-71-67(69)70)73-49(88)31-72-54(91)41(30-50(89)90)75-60(97)46-21-14-26-83(46)64(101)42(76-58(44)95)29-38-17-9-8-10-18-38)59(96)82-53(37(5)87)63(100)74-40(19-11-12-24-68)56(93)77-43(32-86)57(94)81-52(36(4)7-2)66(103)85-28-16-23-48(85)65(102)84-27-15-22-47(84)61(98)80-51/h8-10,17-18,35-37,39-48,51-53,86-87H,6-7,11-16,19-34,68H2,1-5H3,(H,72,91)(H,73,88)(H,74,100)(H,75,97)(H,76,95)(H,77,93)(H,78,92)(H,79,99)(H,80,98)(H,81,94)(H,82,96)(H,89,90)(H4,69,70,71)/t35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,46+,47-,48-,51-,52-,53-/m0/s1
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0.920n/an/an/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Matriptase from human breast cancer cells


Bioorg Med Chem Lett 11: 2515-9 (2001)


BindingDB Entry DOI: 10.7270/Q2TH8M0Q
More data for this
Ligand-Target Pair
Trypsin-3


(Homo sapiens (Human))
BDBM50421510
PNG
(CHEMBL239127)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#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](-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6]-1=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-2)-[#6@@H](-[#6])-[#8])-[#6@@H](-[#6])-[#6]-[#6]
Show InChI InChI=1S/C67H104N18O18S2/c1-6-35(3)51-62(99)79-44-33-104-105-34-45(78-55(92)39(20-13-25-71-67(69)70)73-49(88)31-72-54(91)41(30-50(89)90)75-60(97)46-21-14-26-83(46)64(101)42(76-58(44)95)29-38-17-9-8-10-18-38)59(96)82-53(37(5)87)63(100)74-40(19-11-12-24-68)56(93)77-43(32-86)57(94)81-52(36(4)7-2)66(103)85-28-16-23-48(85)65(102)84-27-15-22-47(84)61(98)80-51/h8-10,17-18,35-37,39-48,51-53,86-87H,6-7,11-16,19-34,68H2,1-5H3,(H,72,91)(H,73,88)(H,74,100)(H,75,97)(H,76,95)(H,77,93)(H,78,92)(H,79,99)(H,80,98)(H,81,94)(H,82,96)(H,89,90)(H4,69,70,71)/t35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,46+,47-,48-,51-,52-,53-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of bovine beta trypsin


Bioorg Med Chem Lett 11: 2515-9 (2001)


BindingDB Entry DOI: 10.7270/Q2TH8M0Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50274428
PNG
(CHEMBL4127538)
Show SMILES COC1COCCC1NC1CCN(CC1)C(=O)c1ncnc(Nc2ccc(Cl)c(Cl)c2)c1C
Show InChI InChI=1S/C23H29Cl2N5O3/c1-14-21(26-13-27-22(14)29-16-3-4-17(24)18(25)11-16)23(31)30-8-5-15(6-9-30)28-19-7-10-33-12-20(19)32-2/h3-4,11,13,15,19-20,28H,5-10,12H2,1-2H3,(H,26,27,29)
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2n/an/an/an/an/an/an/an/a



Shanghai Institute of Materia Medica

Curated by ChEMBL


Assay Description
Binding affinity to human CCR2


Bioorg Med Chem 26: 3559-3572 (2018)


Article DOI: 10.1016/j.bmc.2018.05.027
BindingDB Entry DOI: 10.7270/Q2H41TZH
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50116661
PNG
(CHEMBL75668 | N-[(S)-1-(2,5-Dihydro-pyrrol-1-ylmet...)
Show SMILES CSCC[C@@H](CN1CC=CC1)N(C)C(=O)Cc1ccc(cc1)[N+]([O-])=O |c:8|
Show InChI InChI=1S/C18H25N3O3S/c1-19(17(9-12-25-2)14-20-10-3-4-11-20)18(22)13-15-5-7-16(8-6-15)21(23)24/h3-8,17H,9-14H2,1-2H3/t17-/m0/s1
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3.10n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of bound [3H]-diprenorphine in cloned rat Opioid receptor kappa 1 expressed in Sf9 insect cells


Bioorg Med Chem Lett 12: 2287-90 (2002)


BindingDB Entry DOI: 10.7270/Q2QV3KTP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50116659
PNG
(2-(3,4-Dichloro-phenyl)-N-[(S)-1-(2,5-dihydro-pyrr...)
Show SMILES CC(C)[C@@H](CN1CC=CC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1 |c:7|
Show InChI InChI=1S/C18H24Cl2N2O/c1-13(2)17(12-22-8-4-5-9-22)21(3)18(23)11-14-6-7-15(19)16(20)10-14/h4-7,10,13,17H,8-9,11-12H2,1-3H3/t17-/m1/s1
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5.70n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of bound [3H]-diprenorphine in cloned rat Opioid receptor kappa 1 expressed in Sf9 insect cells


Bioorg Med Chem Lett 12: 2287-90 (2002)


BindingDB Entry DOI: 10.7270/Q2QV3KTP
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50274429
PNG
(CHEMBL4126162)
Show SMILES CN(C1CCN(CC1)C1CCN(CC1)C(=O)c1ncnc(N2CCc3ccc(cc3C2)C(F)(F)F)c1C)S(C)(=O)=O
Show InChI InChI=1S/C28H37F3N6O3S/c1-19-25(32-18-33-26(19)37-11-6-20-4-5-22(28(29,30)31)16-21(20)17-37)27(38)36-14-9-24(10-15-36)35-12-7-23(8-13-35)34(2)41(3,39)40/h4-5,16,18,23-24H,6-15,17H2,1-3H3
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15n/an/an/an/an/an/an/an/a



Shanghai Institute of Materia Medica

Curated by ChEMBL


Assay Description
Binding affinity to human CCR2


Bioorg Med Chem 26: 3559-3572 (2018)


Article DOI: 10.1016/j.bmc.2018.05.027
BindingDB Entry DOI: 10.7270/Q2H41TZH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50274430
PNG
(CHEMBL4127496)
Show SMILES CCS(=O)(=O)N(C)C1CCN(CC1)C1CCN(CC1)C(=O)c1ncnc(NCc2ccc(Cl)c(Cl)c2)c1C
Show InChI InChI=1S/C26H36Cl2N6O3S/c1-4-38(36,37)32(3)20-7-11-33(12-8-20)21-9-13-34(14-10-21)26(35)24-18(2)25(31-17-30-24)29-16-19-5-6-22(27)23(28)15-19/h5-6,15,17,20-21H,4,7-14,16H2,1-3H3,(H,29,30,31)
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24n/an/an/an/an/an/an/an/a



Shanghai Institute of Materia Medica

Curated by ChEMBL


Assay Description
Binding affinity to human CCR2


Bioorg Med Chem 26: 3559-3572 (2018)


Article DOI: 10.1016/j.bmc.2018.05.027
BindingDB Entry DOI: 10.7270/Q2H41TZH
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM50404040
PNG
(CHEMBL5288934)
Show SMILES CC(=O)c1ccc2-c3[nH]c4ccccc4c3C[C@@H](COC(=O)CCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)n2c1=O
Show InChI InChI=1S/C37H42N4O6/c1-25(42)29-13-14-33-36-31(30-11-3-4-12-32(30)39-36)22-27(41(33)37(29)45)24-47-35(44)16-15-34(43)38-17-8-20-46-28-10-7-9-26(21-28)23-40-18-5-2-6-19-40/h3-4,7,9-14,21,27,39H,2,5-6,8,15-20,22-24H2,1H3,(H,38,43)/t27-/m0/s1
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730n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Ras Farnesyltransferase enzyme from pig brain


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50045060
PNG
(CHEMBL3309789)
Show SMILES CCOC(=O)C(\O)=C\C(=O)c1cccc(Cn2cc(C(O)=O)c(=O)c3cc(I)ccc23)c1
Show InChI InChI=1S/C23H18INO7/c1-2-32-23(31)20(27)10-19(26)14-5-3-4-13(8-14)11-25-12-17(22(29)30)21(28)16-9-15(24)6-7-18(16)25/h3-10,12,27H,2,11H2,1H3,(H,29,30)/b20-10-
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1.33E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Competitive inhibition of PTP1B (unknown origin) using pNPP as substrate by Lineweaver-Burk plot


Bioorg Med Chem 22: 3670-83 (2014)


Article DOI: 10.1016/j.bmc.2014.05.028
BindingDB Entry DOI: 10.7270/Q2G44RX2
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50107130
PNG
((Z)-2-(5-(4-bromobenzylidene)-4-oxo-2-thioxothiazo...)
Show SMILES CC(C)C(N1C(=S)S\C(=C/c2ccc(Br)cc2)C1=O)C(O)=O
Show InChI InChI=1S/C15H14BrNO3S2/c1-8(2)12(14(19)20)17-13(18)11(22-15(17)21)7-9-3-5-10(16)6-4-9/h3-8,12H,1-2H3,(H,19,20)/b11-7-
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2.40E+3n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibitory activity against Bcl-2


J Med Chem 44: 4313-24 (2001)


BindingDB Entry DOI: 10.7270/Q2JW8FKK
More data for this
Ligand-Target Pair
Prothrombin


(Bos taurus (Bovine))
BDBM50421510
PNG
(CHEMBL239127)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#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](-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6]-1=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-2)-[#6@@H](-[#6])-[#8])-[#6@@H](-[#6])-[#6]-[#6]
Show InChI InChI=1S/C67H104N18O18S2/c1-6-35(3)51-62(99)79-44-33-104-105-34-45(78-55(92)39(20-13-25-71-67(69)70)73-49(88)31-72-54(91)41(30-50(89)90)75-60(97)46-21-14-26-83(46)64(101)42(76-58(44)95)29-38-17-9-8-10-18-38)59(96)82-53(37(5)87)63(100)74-40(19-11-12-24-68)56(93)77-43(32-86)57(94)81-52(36(4)7-2)66(103)85-28-16-23-48(85)65(102)84-27-15-22-47(84)61(98)80-51/h8-10,17-18,35-37,39-48,51-53,86-87H,6-7,11-16,19-34,68H2,1-5H3,(H,72,91)(H,73,88)(H,74,100)(H,75,97)(H,76,95)(H,77,93)(H,78,92)(H,79,99)(H,80,98)(H,81,94)(H,82,96)(H,89,90)(H4,69,70,71)/t35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,46+,47-,48-,51-,52-,53-/m0/s1
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5.05E+3n/an/an/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of bovine Thrombin


Bioorg Med Chem Lett 11: 2515-9 (2001)


BindingDB Entry DOI: 10.7270/Q2TH8M0Q
More data for this
Ligand-Target Pair
Urokinase plasminogen activator surface receptor


(Homo sapiens (Human))
BDBM50421510
PNG
(CHEMBL239127)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#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](-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6]-1=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-2)-[#6@@H](-[#6])-[#8])-[#6@@H](-[#6])-[#6]-[#6]
Show InChI InChI=1S/C67H104N18O18S2/c1-6-35(3)51-62(99)79-44-33-104-105-34-45(78-55(92)39(20-13-25-71-67(69)70)73-49(88)31-72-54(91)41(30-50(89)90)75-60(97)46-21-14-26-83(46)64(101)42(76-58(44)95)29-38-17-9-8-10-18-38)59(96)82-53(37(5)87)63(100)74-40(19-11-12-24-68)56(93)77-43(32-86)57(94)81-52(36(4)7-2)66(103)85-28-16-23-48(85)65(102)84-27-15-22-47(84)61(98)80-51/h8-10,17-18,35-37,39-48,51-53,86-87H,6-7,11-16,19-34,68H2,1-5H3,(H,72,91)(H,73,88)(H,74,100)(H,75,97)(H,76,95)(H,77,93)(H,78,92)(H,79,99)(H,80,98)(H,81,94)(H,82,96)(H,89,90)(H4,69,70,71)/t35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,46+,47-,48-,51-,52-,53-/m0/s1
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5.00E+5n/an/an/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Compound was tested for microPa) Urokinase-type plasminogen activator from human urine


Bioorg Med Chem Lett 11: 2515-9 (2001)


BindingDB Entry DOI: 10.7270/Q2TH8M0Q
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50327846
PNG
(1-(1-(Cyclopropanecarbonyl)piperidin-4-yl)-3-(4-(t...)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)NC2CCN(CC2)C(=O)C2CC2)cc1
Show InChI InChI=1S/C17H20F3N3O3/c18-17(19,20)26-14-5-3-12(4-6-14)21-16(25)22-13-7-9-23(10-8-13)15(24)11-1-2-11/h3-6,11,13H,1-2,7-10H2,(H2,21,22,25)
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n/an/a 0.400n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of soluble epoxide hydrolase (unknown origin)


Medchemcomm 379-384 (2012)


Article DOI: 10.1039/c2md00288d
BindingDB Entry DOI: 10.7270/Q2JD50RG
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50496759
PNG
(CHEMBL3222130)
Show SMILES CC(C)(C)OC(=O)N1CCN(CCCCOc2cccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)c2)CC1 |TLB:24:25:28:32.31.30,THB:26:27:30:34.25.33,26:25:28.27.32:30,33:25:28:32.31.30,33:31:28:34.26.25|
Show InChI InChI=1S/C31H47N3O4/c1-30(2,3)38-29(36)34-12-10-33(11-13-34)9-4-5-14-37-27-8-6-7-26(18-27)32-28(35)22-31-19-23-15-24(20-31)17-25(16-23)21-31/h6-8,18,23-25H,4-5,9-17,19-22H2,1-3H3,(H,32,35)
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n/an/a 0.400n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using cyano(6-methoxy-naphthalen-2-yl)methyl-trans-[(3-phenyloxiran-2-yl)methyl]carbonate a...


Medchemcomm 379-384 (2012)


Article DOI: 10.1039/c2md00288d
BindingDB Entry DOI: 10.7270/Q2JD50RG
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50496754
PNG
(CHEMBL3222131)
Show SMILES CS(=O)(=O)N1CCN(CCCCOc2cccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)c2)CC1 |TLB:21:22:25:29.28.27,THB:23:24:27:31.22.30,23:22:25.24.29:27,30:22:25:29.28.27,30:28:25:31.23.22|
Show InChI InChI=1S/C27H41N3O4S/c1-35(32,33)30-10-8-29(9-11-30)7-2-3-12-34-25-6-4-5-24(16-25)28-26(31)20-27-17-21-13-22(18-27)15-23(14-21)19-27/h4-6,16,21-23H,2-3,7-15,17-20H2,1H3,(H,28,31)
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n/an/a 0.5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using cyano(6-methoxy-naphthalen-2-yl)methyl-trans-[(3-phenyloxiran-2-yl)methyl]carbonate a...


Medchemcomm 379-384 (2012)


Article DOI: 10.1039/c2md00288d
BindingDB Entry DOI: 10.7270/Q2JD50RG
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50496748
PNG
(CHEMBL3222118)
Show SMILES CC(C)(C)OC(=O)N1CCN(CC1)C(=O)c1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 |TLB:22:23:26:30.29.28,THB:31:23:26:30.29.28,31:29:26:32.24.23,24:25:28:32.23.31,24:23:26.25.30:28|
Show InChI InChI=1S/C27H38N4O4/c1-26(2,3)35-25(34)31-10-8-30(9-11-31)23(32)21-4-6-22(7-5-21)28-24(33)29-27-15-18-12-19(16-27)14-20(13-18)17-27/h4-7,18-20H,8-17H2,1-3H3,(H2,28,29,33)
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n/an/a 0.5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using cyano(6-methoxy-naphthalen-2-yl)methyl-trans-[(3-phenyloxiran-2-yl)methyl]carbonate a...


Medchemcomm 379-384 (2012)


Article DOI: 10.1039/c2md00288d
BindingDB Entry DOI: 10.7270/Q2JD50RG
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM50404041
PNG
(CHEMBL5287751)
Show SMILES [O-][N+](=O)c1ccc(NCCCCCC(=O)NCC[N-]C(NCCCOc2cccc(CN3CCCCC3)c2)=[NH+]C#N)c2[n-][o+]nc12 |w:38.40|
Show InChI InChI=1S/C31H42N10O5/c32-23-37-31(35-15-8-20-45-25-10-7-9-24(21-25)22-40-18-5-2-6-19-40)36-17-16-34-28(42)11-3-1-4-14-33-26-12-13-27(41(43)44)30-29(26)38-46-39-30/h7,9-10,12-13,21,33H,1-6,8,11,14-20,22H2,(H3,34,35,36,37,42)
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n/an/a 0.583n/an/an/an/an/an/a


TBA

Assay Description
In vitro antagonistic activity against kinin-induced rabbit jugular vein contraction.


Citation and Details
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50496753
PNG
(CHEMBL3222129)
Show SMILES CC(=O)N1CCN(CCCCOc2cccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)c2)CC1 |TLB:20:21:24:28.27.26,THB:22:23:26:30.21.29,22:21:24.23.28:26,29:21:24:28.27.26,29:27:24:30.22.21|
Show InChI InChI=1S/C28H41N3O3/c1-21(32)31-10-8-30(9-11-31)7-2-3-12-34-26-6-4-5-25(16-26)29-27(33)20-28-17-22-13-23(18-28)15-24(14-22)19-28/h4-6,16,22-24H,2-3,7-15,17-20H2,1H3,(H,29,33)
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n/an/a 0.600n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using cyano(6-methoxy-naphthalen-2-yl)methyl-trans-[(3-phenyloxiran-2-yl)methyl]carbonate a...


Medchemcomm 379-384 (2012)


Article DOI: 10.1039/c2md00288d
BindingDB Entry DOI: 10.7270/Q2JD50RG
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50335557
PNG
(CHEMBL1652605 | N,N-dipropyl-N'-[4-({[(1H-imidazol...)
Show SMILES CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
Show InChI InChI=1S/C28H45N7/c1-5-16-34(17-6-2)19-8-7-18-32(3)21-25-9-11-26(12-10-25)22-35(23-27-29-13-14-30-27)24-28-31-15-20-33(28)4/h9-15,20H,5-8,16-19,21-24H2,1-4H3,(H,29,30)
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n/an/a 0.610n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in CHO cells by scintillation counting analysis


Eur J Med Chem 149: 148-169 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.043
BindingDB Entry DOI: 10.7270/Q2F76G5C
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50496760
PNG
(CHEMBL3222119)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 |TLB:19:20:23:27.26.25,THB:21:22:25:29.20.28,21:20:23.22.27:25,28:20:23:27.26.25,28:26:23:29.21.20|
Show InChI InChI=1S/C23H32N4O4S/c1-32(30,31)27-8-6-26(7-9-27)21(28)19-2-4-20(5-3-19)24-22(29)25-23-13-16-10-17(14-23)12-18(11-16)15-23/h2-5,16-18H,6-15H2,1H3,(H2,24,25,29)
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n/an/a 1n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using cyano(6-methoxy-naphthalen-2-yl)methyl-trans-[(3-phenyloxiran-2-yl)methyl]carbonate a...


Medchemcomm 379-384 (2012)


Article DOI: 10.1039/c2md00288d
BindingDB Entry DOI: 10.7270/Q2JD50RG
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50458294
PNG
(CHEMBL4210165)
Show SMILES C(CN(CCNCc1ccccn1)Cc1ccc(CNCc2nc3ccccc3[nH]2)cc1)NCc1ccccn1
Show InChI InChI=1S/C32H38N8/c1-2-10-31-30(9-1)38-32(39-31)24-35-21-26-11-13-27(14-12-26)25-40(19-17-33-22-28-7-3-5-15-36-28)20-18-34-23-29-8-4-6-16-37-29/h1-16,33-35H,17-25H2,(H,38,39)
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n/an/a<4n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 (unknown origin)


Eur J Med Chem 149: 148-169 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.043
BindingDB Entry DOI: 10.7270/Q2F76G5C
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50458281
PNG
(CHEMBL4217502)
Show SMILES COc1ccc2[nH]c(CNCc3ccc(CN(CCNCc4ccccn4)CCNCc4ccccn4)cc3)nc2c1
Show InChI InChI=1S/C33H40N8O/c1-42-30-12-13-31-32(20-30)40-33(39-31)24-36-21-26-8-10-27(11-9-26)25-41(18-16-34-22-28-6-2-4-14-37-28)19-17-35-23-29-7-3-5-15-38-29/h2-15,20,34-36H,16-19,21-25H2,1H3,(H,39,40)
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n/an/a<4n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 (unknown origin)


Eur J Med Chem 149: 148-169 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.043
BindingDB Entry DOI: 10.7270/Q2F76G5C
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50496757
PNG
(CHEMBL3222121)
Show SMILES CC(C)(C)OC(=O)N1CCN(CCCOc2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c3cccnc23)CC1 |TLB:22:23:26:30.29.28,THB:24:25:28:32.23.31,24:23:26.25.30:28,31:23:26:30.29.28,31:29:26:32.24.23|
Show InChI InChI=1S/C32H45N5O4/c1-31(2,3)41-30(39)37-13-11-36(12-14-37)10-5-15-40-27-8-7-26(25-6-4-9-33-28(25)27)34-29(38)35-32-19-22-16-23(20-32)18-24(17-22)21-32/h4,6-9,22-24H,5,10-21H2,1-3H3,(H2,34,35,38)
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n/an/a 6.80n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using cyano(6-methoxy-naphthalen-2-yl)methyl-trans-[(3-phenyloxiran-2-yl)methyl]carbonate a...


Medchemcomm 379-384 (2012)


Article DOI: 10.1039/c2md00288d
BindingDB Entry DOI: 10.7270/Q2JD50RG
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50074167
PNG
(CHEMBL348815 | Phenethyl-{(S)-1-[2-(5-[1,2,4]triaz...)
Show SMILES C(Cc1ccccc1)NC[C@@H]1CCN(CCc2c[nH]c3ccc(cc23)-n2cnnc2)C1
Show InChI InChI=1S/C25H30N6/c1-2-4-20(5-3-1)8-11-26-15-21-9-12-30(17-21)13-10-22-16-27-25-7-6-23(14-24(22)25)31-18-28-29-19-31/h1-7,14,16,18-19,21,26-27H,8-13,15,17H2/t21-/m0/s1
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n/an/a>7n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of SDF-1 binding to CXCR4 (unknown origin)


Eur J Med Chem 149: 148-169 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.043
BindingDB Entry DOI: 10.7270/Q2F76G5C
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50074178
PNG
((1-Methyl-1-phenyl-ethyl)-{(S)-1-[2-(5-[1,2,4]tria...)
Show SMILES CC(C)(NC[C@@H]1CCN(CCc2c[nH]c3ccc(cc23)-n2cnnc2)C1)c1ccccc1
Show InChI InChI=1S/C26H32N6/c1-26(2,22-6-4-3-5-7-22)28-15-20-10-12-31(17-20)13-11-21-16-27-25-9-8-23(14-24(21)25)32-18-29-30-19-32/h3-9,14,16,18-20,27-28H,10-13,15,17H2,1-2H3/t20-/m0/s1
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n/an/a>7n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of SDF-1 binding to CXCR4 (unknown origin)


Eur J Med Chem 149: 148-169 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.043
BindingDB Entry DOI: 10.7270/Q2F76G5C
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50458290
PNG
(CHEMBL4215051)
Show SMILES CC(NC[C@@H]1CCN(CCc2c[nH]c3ccc(cc23)-n2cnnc2)C1)c1ccccc1 |r|
Show InChI InChI=1S/C25H30N6/c1-19(21-5-3-2-4-6-21)26-14-20-9-11-30(16-20)12-10-22-15-27-25-8-7-23(13-24(22)25)31-17-28-29-18-31/h2-8,13,15,17-20,26-27H,9-12,14,16H2,1H3/t19?,20-/m0/s1
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n/an/a>7n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of SDF-1 binding to CXCR4 (unknown origin)


Eur J Med Chem 149: 148-169 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.043
BindingDB Entry DOI: 10.7270/Q2F76G5C
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50458283
PNG
(CHEMBL4212661)
Show SMILES CN(CCc1ccccc1)C[C@@H]1CCN(CCc2c[nH]c3ccc(cc23)-n2cnnc2)C1 |r|
Show InChI InChI=1S/C26H32N6/c1-30(12-9-21-5-3-2-4-6-21)17-22-10-13-31(18-22)14-11-23-16-27-26-8-7-24(15-25(23)26)32-19-28-29-20-32/h2-8,15-16,19-20,22,27H,9-14,17-18H2,1H3/t22-/m0/s1
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n/an/a>7n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of SDF-1 binding to CXCR4 (unknown origin)


Eur J Med Chem 149: 148-169 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.043
BindingDB Entry DOI: 10.7270/Q2F76G5C
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50496746
PNG
(CHEMBL3222115)
Show SMILES CC(C)(C)OC(=O)N1CCN(CC1)C(=O)c1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1 |TLB:23:24:27:31.30.29,THB:25:26:29:33.24.32,25:24:27.26.31:29,32:24:27:31.30.29,32:30:27:33.25.24|
Show InChI InChI=1S/C27H38N4O4/c1-26(2,3)35-25(34)31-9-7-30(8-10-31)23(32)21-5-4-6-22(14-21)28-24(33)29-27-15-18-11-19(16-27)13-20(12-18)17-27/h4-6,14,18-20H,7-13,15-17H2,1-3H3,(H2,28,29,33)
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n/an/a 7.30n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using cyano(6-methoxy-naphthalen-2-yl)methyl-trans-[(3-phenyloxiran-2-yl)methyl]carbonate a...


Medchemcomm 379-384 (2012)


Article DOI: 10.1039/c2md00288d
BindingDB Entry DOI: 10.7270/Q2JD50RG
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50496747
PNG
(CHEMBL3222117)
Show SMILES CC(=O)N1CCN(CC1)C(=O)c1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 |TLB:18:19:22:26.25.24,THB:27:19:22:26.25.24,27:25:22:28.20.19,20:21:24:28.19.27,20:19:22.21.26:24|
Show InChI InChI=1S/C24H32N4O3/c1-16(29)27-6-8-28(9-7-27)22(30)20-2-4-21(5-3-20)25-23(31)26-24-13-17-10-18(14-24)12-19(11-17)15-24/h2-5,17-19H,6-15H2,1H3,(H2,25,26,31)
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n/an/a 9n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using cyano(6-methoxy-naphthalen-2-yl)methyl-trans-[(3-phenyloxiran-2-yl)methyl]carbonate a...


Medchemcomm 379-384 (2012)


Article DOI: 10.1039/c2md00288d
BindingDB Entry DOI: 10.7270/Q2JD50RG
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50200480
PNG
(CHEMBL3965352)
Show SMILES [H][C@]1(CC[C@@H](C)c2ccc(C)nc12)[C@@H](C)C(=O)Nc1ccc(Cl)c(c1)-c1nc2ccccc2n1C |r|
Show InChI InChI=1S/C28H29ClN4O/c1-16-9-12-21(26-20(16)13-10-17(2)30-26)18(3)28(34)31-19-11-14-23(29)22(15-19)27-32-24-7-5-6-8-25(24)33(27)4/h5-8,10-11,13-16,18,21H,9,12H2,1-4H3,(H,31,34)/t16-,18-,21+/m1/s1
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n/an/a 9.5n/an/an/an/an/an/a



University of Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Smo-mediated Hh signalling pathway in mouse Shh Light2 cells by Gli-luciferase reporter gene assay


J Med Chem 59: 11050-11068 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01247
BindingDB Entry DOI: 10.7270/Q2TQ63G3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50458288
PNG
(CHEMBL4218006)
Show SMILES Cc1ccsc1CN1CCC2(CCN(Cc3ccc(cc3)C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)C2)CC1
Show InChI InChI=1S/C30H37N7OS/c1-23-6-17-39-26(23)19-35-14-7-30(8-15-35)9-16-36(22-30)18-24-2-4-25(5-3-24)29(38)37(20-27-31-10-11-32-27)21-28-33-12-13-34-28/h2-6,10-13,17H,7-9,14-16,18-22H2,1H3,(H,31,32)(H,33,34)
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n/an/a 11n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of SDF-1 binding to CXCR4 (unknown origin)


Eur J Med Chem 149: 148-169 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.043
BindingDB Entry DOI: 10.7270/Q2F76G5C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50088301
PNG
((E)-N,N-dimethyl-N-(4-(2-p-tolyl-6,7-dihydro-5H-be...)
Show SMILES Cc1ccc(cc1)-c1ccc2CCCC(=Cc2c1)C(=O)Nc1ccc(C[N+](C)(C)C2CCOCC2)cc1 |c:15|
Show InChI InChI=1S/C33H38N2O2/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3/p+1
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n/an/a 12n/an/an/an/an/an/a



Shanghai Institute of Materia Medica

Curated by ChEMBL


Assay Description
Antagonist activity at CCR2 (unknown origin) expressed in CHOK1 cells co-expressing Ga16 assessed as inhibition of CCL2 induced intracellular Ca2+ mo...


Bioorg Med Chem 26: 3559-3572 (2018)


Article DOI: 10.1016/j.bmc.2018.05.027
BindingDB Entry DOI: 10.7270/Q2H41TZH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50458286
PNG
(CHEMBL2367715)
Show SMILES C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccc(CNCc2ccccn2)cc1)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C32H37N7O2/c1-22(27-12-6-9-24-8-2-3-11-28(24)27)38-31(41)29(13-7-19-37-32(33)34)39-30(40)25-16-14-23(15-17-25)20-35-21-26-10-4-5-18-36-26/h2-6,8-12,14-18,22,29,35H,7,13,19-21H2,1H3,(H,38,41)(H,39,40)(H4,33,34,37)/t22-,29-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Displacement of [125I]SDF-1alpha from CXCR4 in human MT4 cells after 2 hrs by scintillation counting analysis


Eur J Med Chem 149: 148-169 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.043
BindingDB Entry DOI: 10.7270/Q2F76G5C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50314723
PNG
(CHEMBL1090041 | endo-(S)-N-(4-fluorobenzyl)-4-(3-(...)
Show SMILES Cc1nc2cccnc2n1C1C[C@H]2CC[C@H](C1)N2CC[C@H](C(=O)NCc1ccc(F)cc1)c1ccccc1 |r,TLB:9:10:17:13.14|
Show InChI InChI=1S/C31H34FN5O/c1-21-35-29-8-5-16-33-30(29)37(21)27-18-25-13-14-26(19-27)36(25)17-15-28(23-6-3-2-4-7-23)31(38)34-20-22-9-11-24(32)12-10-22/h2-12,16,25-28H,13-15,17-20H2,1H3,(H,34,38)/t25-,26-,28+/m1/s1
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n/an/a 14.4n/an/an/an/an/an/a



Institute of Materia Medica

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 receptor expressed in CHO cells assessed as inhibition of RANTES-induced [32S]GTPgammaS binding


Bioorg Med Chem Lett 20: 2219-23 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.023
BindingDB Entry DOI: 10.7270/Q2C53M0B
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50458287
PNG
(CHEMBL4213081)
Show SMILES CC(C)CN1CCC2(C1)CCN(Cc1ccc(cc1)C(=O)N(Cc1ncc[nH]1)Cc1ncc[nH]1)CC2
Show InChI InChI=1S/C28H39N7O/c1-22(2)17-34-16-9-28(21-34)7-14-33(15-8-28)18-23-3-5-24(6-4-23)27(36)35(19-25-29-10-11-30-25)20-26-31-12-13-32-26/h3-6,10-13,22H,7-9,14-21H2,1-2H3,(H,29,30)(H,31,32)
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n/an/a 15n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of SDF-1 binding to CXCR4 (unknown origin)


Eur J Med Chem 149: 148-169 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.043
BindingDB Entry DOI: 10.7270/Q2F76G5C
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50496758
PNG
(CHEMBL3222124)
Show SMILES CC(C)(C)OC(=O)N1CCN(CC1)C(=O)CCC(=O)N1CCC(CC1)NC(=O)NC12CC3CC(CC(C3)C1)C2 |TLB:28:29:32:36.35.34,THB:30:31:34:38.29.37,30:29:32.31.36:34,37:29:32:36.35.34,37:35:32:38.30.29|
Show InChI InChI=1S/C29H47N5O5/c1-28(2,3)39-27(38)34-12-10-33(11-13-34)25(36)5-4-24(35)32-8-6-23(7-9-32)30-26(37)31-29-17-20-14-21(18-29)16-22(15-20)19-29/h20-23H,4-19H2,1-3H3,(H2,30,31,37)
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n/an/a 19n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using cyano(6-methoxy-naphthalen-2-yl)methyl-trans-[(3-phenyloxiran-2-yl)methyl]carbonate a...


Medchemcomm 379-384 (2012)


Article DOI: 10.1039/c2md00288d
BindingDB Entry DOI: 10.7270/Q2JD50RG
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50458297
PNG
(CHEMBL4213087)
Show SMILES CN1CCN(CC1)c1cc(N)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1
Show InChI InChI=1S/C26H42N8/c1-33-14-16-34(17-15-33)25-18-24(27)31-26(32-25)30-20-22-10-8-21(9-11-22)19-28-12-5-13-29-23-6-3-2-4-7-23/h8-11,18,23,28-29H,2-7,12-17,19-20H2,1H3,(H3,27,30,31,32)
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n/an/a<20n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 (unknown origin)


Eur J Med Chem 149: 148-169 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.043
BindingDB Entry DOI: 10.7270/Q2F76G5C
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50458292
PNG
(CHEMBL4218011)
Show SMILES Nc1cc(nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1)N1CCNCC1
Show InChI InChI=1S/C25H40N8/c26-23-17-24(33-15-13-27-14-16-33)32-25(31-23)30-19-21-9-7-20(8-10-21)18-28-11-4-12-29-22-5-2-1-3-6-22/h7-10,17,22,27-29H,1-6,11-16,18-19H2,(H3,26,30,31,32)
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n/an/a<20n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 (unknown origin)


Eur J Med Chem 149: 148-169 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.043
BindingDB Entry DOI: 10.7270/Q2F76G5C
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50458293
PNG
(CHEMBL4205801)
Show SMILES Nc1cc(nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1)N1CCN(CCCP(O)(O)=O)CC1
Show InChI InChI=1S/C28H47N8O3P/c29-26-20-27(36-17-15-35(16-18-36)14-5-19-40(37,38)39)34-28(33-26)32-22-24-10-8-23(9-11-24)21-30-12-4-13-31-25-6-2-1-3-7-25/h8-11,20,25,30-31H,1-7,12-19,21-22H2,(H2,37,38,39)(H3,29,32,33,34)
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n/an/a<20n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 (unknown origin)


Eur J Med Chem 149: 148-169 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.043
BindingDB Entry DOI: 10.7270/Q2F76G5C
More data for this
Ligand-Target Pair
Growth factor receptor-bound protein 2


(Homo sapiens (Human))
BDBM50080122
PNG
(CHEMBL407859 | Cyclo peptide analogue)
Show SMILES CSCC[C@H]1NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)CSC[C@@H](NC(=O)[C@@H](Cc2ccc(OP(O)(O)=O)cc2)NC1=O)C(N)=O)C(C)C
Show InChI InChI=1S/C53H77N12O19PS2/c1-26(2)19-35-49(76)62-36(20-29-7-11-31(66)12-8-29)50(77)59-33(15-16-43(70)71)47(74)63-38(22-40(54)67)52(79)65-44(27(3)4)53(80)56-23-41(68)58-34(17-18-86-6)48(75)61-37(21-30-9-13-32(14-10-30)84-85(81,82)83)51(78)64-39(45(55)72)24-87-25-42(69)57-28(5)46(73)60-35/h7-14,26-28,33-39,44,66H,15-25H2,1-6H3,(H2,54,67)(H2,55,72)(H,56,80)(H,57,69)(H,58,68)(H,59,77)(H,60,73)(H,61,75)(H,62,76)(H,63,74)(H,64,78)(H,65,79)(H,70,71)(H2,81,82,83)/t28-,33-,34-,35-,36-,37-,38-,39-,44-/m1/s1
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n/an/a 23n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Growth factor receptor bound protein 2


Bioorg Med Chem Lett 9: 2267-72 (1999)


BindingDB Entry DOI: 10.7270/Q2VH5N1R
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50458279
PNG
(CHEMBL4206706)
Show SMILES CCCN(CCC)CCCCNCc1ccc(cc1)C(=O)N(Cc1ncc[nH]1)Cc1ncc[nH]1
Show InChI InChI=1S/C26H39N7O/c1-3-16-32(17-4-2)18-6-5-11-27-19-22-7-9-23(10-8-22)26(34)33(20-24-28-12-13-29-24)21-25-30-14-15-31-25/h7-10,12-15,27H,3-6,11,16-21H2,1-2H3,(H,28,29)(H,30,31)
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n/an/a 27n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of SDF-1 binding to CXCR4 (unknown origin)


Eur J Med Chem 149: 148-169 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.043
BindingDB Entry DOI: 10.7270/Q2F76G5C
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50155310
PNG
(CHEMBL3779982)
Show SMILES C(CNCc1ccc(CNc2nc(NC3CCNCC3)c3ccccc3n2)cc1)CNC1CCCCC1
Show InChI InChI=1S/C15H24N2O2/c1-10(18)14-7-4-8-17(14)15(19)13-9-11-5-2-3-6-12(11)16-13/h11-14,16H,2-9H2,1H3/t11-,12-,13-,14-/m0/s1
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n/an/a 36n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Displacement of [125I]SDF-1 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method


Eur J Med Chem 149: 148-169 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.043
BindingDB Entry DOI: 10.7270/Q2F76G5C
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50249522
PNG
(2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(me...)
Show SMILES CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(c2)-c2ccccn2)c(Cl)c1
Show InChI InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
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n/an/a 39n/an/an/an/an/an/a



University of Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Smo-mediated Hh signalling pathway in mouse Shh Light2 cells by Gli-luciferase reporter gene assay


J Med Chem 59: 11050-11068 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01247
BindingDB Entry DOI: 10.7270/Q2TQ63G3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50496756
PNG
(CHEMBL3222116)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1 |TLB:20:21:24:28.27.26,THB:22:23:26:30.21.29,22:21:24.23.28:26,29:21:24:28.27.26,29:27:24:30.22.21|
Show InChI InChI=1S/C23H32N4O4S/c1-32(30,31)27-7-5-26(6-8-27)21(28)19-3-2-4-20(12-19)24-22(29)25-23-13-16-9-17(14-23)11-18(10-16)15-23/h2-4,12,16-18H,5-11,13-15H2,1H3,(H2,24,25,29)
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n/an/a 42n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using cyano(6-methoxy-naphthalen-2-yl)methyl-trans-[(3-phenyloxiran-2-yl)methyl]carbonate a...


Medchemcomm 379-384 (2012)


Article DOI: 10.1039/c2md00288d
BindingDB Entry DOI: 10.7270/Q2JD50RG
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50496751
PNG
(CHEMBL3222123)
Show SMILES CC(=O)N1CCN(CC1)C(=O)CCC(=O)N1CCC(CC1)NC(=O)NC12CC3CC(CC(C3)C1)C2 |TLB:24:25:28:32.31.30,THB:33:25:28:32.31.30,33:31:28:34.26.25,26:27:30:34.25.33,26:25:28.27.32:30|
Show InChI InChI=1S/C26H41N5O4/c1-18(32)29-8-10-31(11-9-29)24(34)3-2-23(33)30-6-4-22(5-7-30)27-25(35)28-26-15-19-12-20(16-26)14-21(13-19)17-26/h19-22H,2-17H2,1H3,(H2,27,28,35)
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n/an/a 45n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using cyano(6-methoxy-naphthalen-2-yl)methyl-trans-[(3-phenyloxiran-2-yl)methyl]carbonate a...


Medchemcomm 379-384 (2012)


Article DOI: 10.1039/c2md00288d
BindingDB Entry DOI: 10.7270/Q2JD50RG
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50496745
PNG
(CHEMBL3222114)
Show SMILES CC(=O)N1CCN(CC1)C(=O)c1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1 |TLB:19:20:23:27.26.25,THB:21:22:25:29.20.28,21:20:23.22.27:25,28:20:23:27.26.25,28:26:23:29.21.20|
Show InChI InChI=1S/C24H32N4O3/c1-16(29)27-5-7-28(8-6-27)22(30)20-3-2-4-21(12-20)25-23(31)26-24-13-17-9-18(14-24)11-19(10-17)15-24/h2-4,12,17-19H,5-11,13-15H2,1H3,(H2,25,26,31)
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n/an/a 46n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase using cyano(6-methoxy-naphthalen-2-yl)methyl-trans-[(3-phenyloxiran-2-yl)methyl]carbonate a...


Medchemcomm 379-384 (2012)


Article DOI: 10.1039/c2md00288d
BindingDB Entry DOI: 10.7270/Q2JD50RG
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50200484
PNG
(CHEMBL3960082)
Show SMILES [H][C@]1(CC[C@@H](C)c2ccc(C)nc12)[C@@H](C)C(=O)Nc1ccc(Cl)c(c1)-c1nc2ccccc2[nH]1 |r|
Show InChI InChI=1S/C27H27ClN4O/c1-15-8-11-20(25-19(15)12-9-16(2)29-25)17(3)27(33)30-18-10-13-22(28)21(14-18)26-31-23-6-4-5-7-24(23)32-26/h4-7,9-10,12-15,17,20H,8,11H2,1-3H3,(H,30,33)(H,31,32)/t15-,17-,20+/m1/s1
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n/an/a 46n/an/an/an/an/an/a



University of Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Smo-mediated Hh signalling pathway in mouse Shh Light2 cells by Gli-luciferase reporter gene assay


J Med Chem 59: 11050-11068 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01247
BindingDB Entry DOI: 10.7270/Q2TQ63G3
More data for this
Ligand-Target Pair
Growth factor receptor-bound protein 2


(Homo sapiens (Human))
BDBM50147397
PNG
(CHEMBL444897 | Hexapeptide derivative)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(C(O)=O)C(O)=O)NC(=O)CS(=O)C[C@H](NC(=O)CCCCNC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)c(N)c2)NC1=O)C(C)C)C(N)=O
Show InChI InChI=1S/C47H71N11O16S/c1-23(2)16-28-39(64)55-29(18-25-11-12-33(59)27(48)17-25)42(67)58-47(13-7-5-8-14-47)46(73)56-31(20-34(49)60)41(66)57-37(24(3)4)43(68)51-15-9-6-10-35(61)53-32(38(50)63)21-75(74)22-36(62)52-30(40(65)54-28)19-26(44(69)70)45(71)72/h11-12,17,23-24,26,28-32,37,59H,5-10,13-16,18-22,48H2,1-4H3,(H2,49,60)(H2,50,63)(H,51,68)(H,52,62)(H,53,61)(H,54,65)(H,55,64)(H,56,73)(H,57,66)(H,58,67)(H,69,70)(H,71,72)/t28-,29-,30-,31-,32-,37-,75?/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Institute of Materia Medica

Curated by ChEMBL


Assay Description
Competitive binding affinity against Growth factor receptor bound protein 2 was assessed using SHC(pTyr-317) phospopeptide in biacore surface plasmon...


Bioorg Med Chem Lett 14: 3205-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.103
BindingDB Entry DOI: 10.7270/Q28K78J3
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50200482
PNG
(CHEMBL3978393)
Show SMILES [H][C@]1(CC[C@@H](C)c2ccc(C)nc12)[C@@H](C)C(=O)Nc1ccc(Cl)c(c1)-c1nc2ccc(OC(F)(F)F)cc2n1C |r|
Show InChI InChI=1S/C29H28ClF3N4O2/c1-15-5-9-21(26-20(15)10-6-16(2)34-26)17(3)28(38)35-18-7-11-23(30)22(13-18)27-36-24-12-8-19(39-29(31,32)33)14-25(24)37(27)4/h6-8,10-15,17,21H,5,9H2,1-4H3,(H,35,38)/t15-,17-,21+/m1/s1
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University of Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Smo-mediated Hh signalling pathway in mouse Shh Light2 cells by Gli-luciferase reporter gene assay


J Med Chem 59: 11050-11068 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01247
BindingDB Entry DOI: 10.7270/Q2TQ63G3
More data for this
Ligand-Target Pair
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