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Compile Data Set for Download or QSAR

Found 230 hits from Chinese Academy of Medical Sciences and Peking Union Medical College   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50347134
PNG
(CHEMBL1797249)
Show SMILES COC(=O)c1cc2c(OCc3ccccc3)cc(N)cc2[nH]1
Show InChI InChI=1S/C17H16N2O3/c1-21-17(20)15-9-13-14(19-15)7-12(18)8-16(13)22-10-11-5-3-2-4-6-11/h2-9,19H,10,18H2,1H3
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1.40E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis pantothenate synthetase using ATP by Dixon plot analysis


Bioorg Med Chem Lett 21: 3943-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.021
BindingDB Entry DOI: 10.7270/Q2X63N93
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50432421
PNG
(CHEMBL2349152)
Show SMILES COc1ccc(cc1)C(=O)CCc1ccc(cc1)C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C26H23N3O5S2/c1-34-22-11-7-19(8-12-22)24(30)15-4-18-2-5-20(6-3-18)25(31)28-21-9-13-23(14-10-21)36(32,33)29-26-27-16-17-35-26/h2-3,5-14,16-17H,4,15H2,1H3,(H,27,29)(H,28,31)
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5.80E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Non-competitive inhibition of recombinant human PTP1B assessed as inhibition of hydrolysis of pNPP by Lineweaver-Burk plot


Bioorg Med Chem Lett 23: 2313-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.073
BindingDB Entry DOI: 10.7270/Q2XK8GXS
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50347134
PNG
(CHEMBL1797249)
Show SMILES COC(=O)c1cc2c(OCc3ccccc3)cc(N)cc2[nH]1
Show InChI InChI=1S/C17H16N2O3/c1-21-17(20)15-9-13-14(19-15)7-12(18)8-16(13)22-10-11-5-3-2-4-6-11/h2-9,19H,10,18H2,1H3
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1.97E+4n/an/an/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis pantothenate synthetase using beta-alanine by Dixon plot analysis


Bioorg Med Chem Lett 21: 3943-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.021
BindingDB Entry DOI: 10.7270/Q2X63N93
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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n/an/a 0.0610n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...


Bioorg Med Chem Lett 25: 1880-3 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.047
BindingDB Entry DOI: 10.7270/Q2FT8NQ7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50067593
PNG
(CHEBI:44032 | Crixivan | INDINAVIR | Indinavir | L...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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n/an/a 0.880n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...


Bioorg Med Chem Lett 25: 1880-3 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.047
BindingDB Entry DOI: 10.7270/Q2FT8NQ7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (human))
BDBM5655
PNG
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydr...)
Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl
Show InChI InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1
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n/an/a 4.60n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of CDK9/Cyclin-T1 (unknown origin) using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 90 mins by autoradiography


Medchemcomm 6: 444-454 (2015)


Article DOI: 10.1039/c4md00412d
BindingDB Entry DOI: 10.7270/Q2CJ8G9D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50067658
PNG
(CHEMBL3400155)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N1CCOCC1)c1c(C)cccc1C
Show InChI InChI=1S/C37H50N4O7S/c1-27(2)23-41(49(45,46)32-16-14-31(47-5)15-17-32)24-34(42)33(22-30-12-7-6-8-13-30)38-35(43)25-40(37-28(3)10-9-11-29(37)4)26-36(44)39-18-20-48-21-19-39/h6-17,27,33-34,42H,18-26H2,1-5H3,(H,38,43)/t33-,34+/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...


Bioorg Med Chem Lett 25: 1880-3 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.047
BindingDB Entry DOI: 10.7270/Q2FT8NQ7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50307035
PNG
(5,7-Dihydroxy-4-methyl-3-(4-methylpiperazin-1-yl)-...)
Show SMILES CN1CCN(CC1)c1c(C)c2c(O)cc(O)cc2oc1=O
Show InChI InChI=1S/C15H18N2O4/c1-9-13-11(19)7-10(18)8-12(13)21-15(20)14(9)17-5-3-16(2)4-6-17/h7-8,18-19H,3-6H2,1-2H3
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n/an/a 21.2n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Displacement of FITC-CKLF1-C27 from human CCR4 receptor expressed in human HEK293 cells


J Med Chem 53: 1741-54 (2010)


Article DOI: 10.1021/jm901652p
BindingDB Entry DOI: 10.7270/Q2Q81D6X
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50067616
PNG
(CHEMBL3400718)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N1CCOCC1)c1c(C)cccc1C)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C36H49N5O6S/c1-26(2)22-41(48(45,46)31-15-13-30(37)14-16-31)23-33(42)32(21-29-11-6-5-7-12-29)38-34(43)24-40(36-27(3)9-8-10-28(36)4)25-35(44)39-17-19-47-20-18-39/h5-16,26,32-33,42H,17-25,37H2,1-4H3,(H,38,43)/t32-,33+/m0/s1
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n/an/a 64n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...


Bioorg Med Chem Lett 25: 1880-3 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.047
BindingDB Entry DOI: 10.7270/Q2FT8NQ7
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50067598
PNG
(CHEMBL3400724)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N1CCOCC1)c1c(C)cccc1C)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C37H50N4O7S/c1-27(2)22-41(49(46,47)32-15-13-31(26-42)14-16-32)23-34(43)33(21-30-11-6-5-7-12-30)38-35(44)24-40(37-28(3)9-8-10-29(37)4)25-36(45)39-17-19-48-20-18-39/h5-16,27,33-34,42-43H,17-26H2,1-4H3,(H,38,44)/t33-,34+/m0/s1
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n/an/a 73n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...


Bioorg Med Chem Lett 25: 1880-3 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.047
BindingDB Entry DOI: 10.7270/Q2FT8NQ7
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50067650
PNG
(CHEMBL3400712)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N1CCOCC1)c1c(C)cccc1C)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C36H47N5O8S/c1-26(2)22-40(50(47,48)31-15-13-30(14-16-31)41(45)46)23-33(42)32(21-29-11-6-5-7-12-29)37-34(43)24-39(36-27(3)9-8-10-28(36)4)25-35(44)38-17-19-49-20-18-38/h5-16,26,32-33,42H,17-25H2,1-4H3,(H,37,43)/t32-,33+/m0/s1
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n/an/a 73n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...


Bioorg Med Chem Lett 25: 1880-3 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.047
BindingDB Entry DOI: 10.7270/Q2FT8NQ7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50307033
PNG
(4-(5,7-Dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N...)
Show SMILES Cc1c(N2CCN(CC2)C(=O)Nc2ccc(OC(F)(F)F)cc2)c(=O)oc2cc(O)cc(O)c12
Show InChI InChI=1S/C22H20F3N3O6/c1-12-18-16(30)10-14(29)11-17(18)33-20(31)19(12)27-6-8-28(9-7-27)21(32)26-13-2-4-15(5-3-13)34-22(23,24)25/h2-5,10-11,29-30H,6-9H2,1H3,(H,26,32)
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n/an/a 110n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Displacement of FITC-CKLF1-C27 from human CCR4 receptor expressed in human HEK293 cells


J Med Chem 53: 1741-54 (2010)


Article DOI: 10.1021/jm901652p
BindingDB Entry DOI: 10.7270/Q2Q81D6X
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM5655
PNG
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydr...)
Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl
Show InChI InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1
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n/an/a 130n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 insect cells using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 15 mins by autoradio...


Medchemcomm 6: 444-454 (2015)


Article DOI: 10.1039/c4md00412d
BindingDB Entry DOI: 10.7270/Q2CJ8G9D
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50307036
PNG
(3-(4-Ethylpiperazin-1-yl)-5,7-dihydroxy-4-methyl-2...)
Show SMILES CCN1CCN(CC1)c1c(C)c2c(O)cc(O)cc2oc1=O
Show InChI InChI=1S/C16H20N2O4/c1-3-17-4-6-18(7-5-17)15-10(2)14-12(20)8-11(19)9-13(14)22-16(15)21/h8-9,19-20H,3-7H2,1-2H3
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n/an/a 131n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Displacement of FITC-CKLF1-C27 from human CCR4 receptor expressed in human HEK293 cells


J Med Chem 53: 1741-54 (2010)


Article DOI: 10.1021/jm901652p
BindingDB Entry DOI: 10.7270/Q2Q81D6X
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50067617
PNG
(CHEMBL3400717)
Show SMILES COc1ccc(cc1)N(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)CC(=O)N(C)C
Show InChI InChI=1S/C33H45N5O6S/c1-24(2)20-38(45(42,43)29-17-11-26(34)12-18-29)21-31(39)30(19-25-9-7-6-8-10-25)35-32(40)22-37(23-33(41)36(3)4)27-13-15-28(44-5)16-14-27/h6-18,24,30-31,39H,19-23,34H2,1-5H3,(H,35,40)/t30-,31+/m0/s1
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n/an/a 140n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...


Bioorg Med Chem Lett 25: 1880-3 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.047
BindingDB Entry DOI: 10.7270/Q2FT8NQ7
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50067603
PNG
(CHEMBL3400721)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N(C)C)c1cccc(O)c1C)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C34H46N4O7S/c1-24(2)19-38(46(44,45)28-16-14-27(23-39)15-17-28)20-32(41)29(18-26-10-7-6-8-11-26)35-33(42)21-37(22-34(43)36(4)5)30-12-9-13-31(40)25(30)3/h6-17,24,29,32,39-41H,18-23H2,1-5H3,(H,35,42)/t29-,32+/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...


Bioorg Med Chem Lett 25: 1880-3 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.047
BindingDB Entry DOI: 10.7270/Q2FT8NQ7
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50067657
PNG
(CHEMBL3400707)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N(C)C)c1c(C)cccc1C
Show InChI InChI=1S/C35H48N4O6S/c1-25(2)21-39(46(43,44)30-18-16-29(45-7)17-19-30)22-32(40)31(20-28-14-9-8-10-15-28)36-33(41)23-38(24-34(42)37(5)6)35-26(3)12-11-13-27(35)4/h8-19,25,31-32,40H,20-24H2,1-7H3,(H,36,41)/t31-,32+/m0/s1
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n/an/a 180n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...


Bioorg Med Chem Lett 25: 1880-3 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.047
BindingDB Entry DOI: 10.7270/Q2FT8NQ7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50307054
PNG
(4-Methyl-3-(4-methylpiperazin-1-yl)-7-(2-(piperidi...)
Show SMILES CN1CCN(CC1)c1c(C)c2ccc(OCCN3CCCCC3)cc2oc1=O
Show InChI InChI=1S/C22H31N3O3/c1-17-19-7-6-18(27-15-14-24-8-4-3-5-9-24)16-20(19)28-22(26)21(17)25-12-10-23(2)11-13-25/h6-7,16H,3-5,8-15H2,1-2H3
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n/an/a 196n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Displacement of FITC-CKLF1-C27 from human CCR4 receptor expressed in human HEK293 cells


J Med Chem 53: 1741-54 (2010)


Article DOI: 10.1021/jm901652p
BindingDB Entry DOI: 10.7270/Q2Q81D6X
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50067651
PNG
(CHEMBL3400711)
Show SMILES COc1ccc(cc1)N(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O)CC(=O)N(C)C
Show InChI InChI=1S/C33H43N5O8S/c1-24(2)20-37(47(44,45)29-17-13-27(14-18-29)38(42)43)21-31(39)30(19-25-9-7-6-8-10-25)34-32(40)22-36(23-33(41)35(3)4)26-11-15-28(46-5)16-12-26/h6-18,24,30-31,39H,19-23H2,1-5H3,(H,34,40)/t30-,31+/m0/s1
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n/an/a 210n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...


Bioorg Med Chem Lett 25: 1880-3 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.047
BindingDB Entry DOI: 10.7270/Q2FT8NQ7
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50067660
PNG
(CHEMBL3400706)
Show SMILES COc1ccc(cc1)N(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)CC(=O)N(C)C
Show InChI InChI=1S/C34H46N4O7S/c1-25(2)21-38(46(42,43)30-18-16-29(45-6)17-19-30)22-32(39)31(20-26-10-8-7-9-11-26)35-33(40)23-37(24-34(41)36(3)4)27-12-14-28(44-5)15-13-27/h7-19,25,31-32,39H,20-24H2,1-6H3,(H,35,40)/t31-,32+/m0/s1
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n/an/a 220n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...


Bioorg Med Chem Lett 25: 1880-3 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.047
BindingDB Entry DOI: 10.7270/Q2FT8NQ7
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50067648
PNG
(CHEMBL3400713)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N(C)C)c1c(C)cccc1C)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C34H45N5O7S/c1-24(2)20-38(47(45,46)29-17-15-28(16-18-29)39(43)44)21-31(40)30(19-27-13-8-7-9-14-27)35-32(41)22-37(23-33(42)36(5)6)34-25(3)11-10-12-26(34)4/h7-18,24,30-31,40H,19-23H2,1-6H3,(H,35,41)/t30-,31+/m0/s1
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n/an/a 290n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...


Bioorg Med Chem Lett 25: 1880-3 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.047
BindingDB Entry DOI: 10.7270/Q2FT8NQ7
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50083929
PNG
(CHEMBL3423204)
Show SMILES COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)Cc1cccc(Oc2ccccc2)c1)C(C)C)[C@H](C)O
Show InChI InChI=1S/C28H36N4O8/c1-16(2)24(27(37)32-25(17(3)33)28(38)39-4)31-26(36)21(15-22(29)34)30-23(35)14-18-9-8-12-20(13-18)40-19-10-6-5-7-11-19/h5-13,16-17,21,24-25,33H,14-15H2,1-4H3,(H2,29,34)(H,30,35)(H,31,36)(H,32,37)/t17-,21-,24-,25-/m0/s1
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n/an/a 290n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of human beta-5 subunit of 20S proteasome using Suc-LLVY-AMC as substrate by fluorometer analysis


Eur J Med Chem 98: 61-8 (2015)


Article DOI: 10.1016/j.ejmech.2015.05.023
BindingDB Entry DOI: 10.7270/Q228099R
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50067664
PNG
(CHEMBL3400705)
Show SMILES COc1ccc(cc1)N(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)CC(=O)N1CCOCC1
Show InChI InChI=1S/C36H48N4O8S/c1-27(2)23-40(49(44,45)32-16-14-31(47-4)15-17-32)24-34(41)33(22-28-8-6-5-7-9-28)37-35(42)25-39(29-10-12-30(46-3)13-11-29)26-36(43)38-18-20-48-21-19-38/h5-17,27,33-34,41H,18-26H2,1-4H3,(H,37,42)/t33-,34+/m0/s1
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n/an/a 290n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...


Bioorg Med Chem Lett 25: 1880-3 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.047
BindingDB Entry DOI: 10.7270/Q2FT8NQ7
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50067596
PNG
(CHEMBL3400725)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N(C)C)c1c(C)cccc1C)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C35H48N4O6S/c1-25(2)20-39(46(44,45)30-17-15-29(24-40)16-18-30)21-32(41)31(19-28-13-8-7-9-14-28)36-33(42)22-38(23-34(43)37(5)6)35-26(3)11-10-12-27(35)4/h7-18,25,31-32,40-41H,19-24H2,1-6H3,(H,36,42)/t31-,32+/m0/s1
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n/an/a 290n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...


Bioorg Med Chem Lett 25: 1880-3 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.047
BindingDB Entry DOI: 10.7270/Q2FT8NQ7
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (human))
BDBM50133899
PNG
(CHEMBL3734879)
Show SMILES Fc1cnc(Nc2cccc(c2)N2CCOCC2)nc1Nc1c(F)cccc1F
Show InChI InChI=1S/C20H18F3N5O/c21-15-5-2-6-16(22)18(15)26-19-17(23)12-24-20(27-19)25-13-3-1-4-14(11-13)28-7-9-29-10-8-28/h1-6,11-12H,7-10H2,(H2,24,25,26,27)
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n/an/a 330n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of CDK9/Cyclin-T1 (unknown origin) using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 90 mins by autoradiography


Medchemcomm 6: 444-454 (2015)


Article DOI: 10.1039/c4md00412d
BindingDB Entry DOI: 10.7270/Q2CJ8G9D
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50067599
PNG
(CHEMBL3400723)
Show SMILES COc1ccc(cc1)N(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1)CC(=O)N(C)C
Show InChI InChI=1S/C34H46N4O7S/c1-25(2)20-38(46(43,44)30-17-11-27(24-39)12-18-30)21-32(40)31(19-26-9-7-6-8-10-26)35-33(41)22-37(23-34(42)36(3)4)28-13-15-29(45-5)16-14-28/h6-18,25,31-32,39-40H,19-24H2,1-5H3,(H,35,41)/t31-,32+/m0/s1
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n/an/a 370n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...


Bioorg Med Chem Lett 25: 1880-3 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.047
BindingDB Entry DOI: 10.7270/Q2FT8NQ7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50307045
PNG
(5-Hydroxy-7-methoxy-4-methyl-3-(4-methylpiperazin-...)
Show SMILES COc1cc(O)c2c(C)c(N3CCN(C)CC3)c(=O)oc2c1
Show InChI InChI=1S/C16H20N2O4/c1-10-14-12(19)8-11(21-3)9-13(14)22-16(20)15(10)18-6-4-17(2)5-7-18/h8-9,19H,4-7H2,1-3H3
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n/an/a 389n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Displacement of FITC-CKLF1-C27 from human CCR4 receptor expressed in human HEK293 cells


J Med Chem 53: 1741-54 (2010)


Article DOI: 10.1021/jm901652p
BindingDB Entry DOI: 10.7270/Q2Q81D6X
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50307044
PNG
(8-Methyl-7-(4-methylpiperazin-1-yl)-6H-[1,3]dioxol...)
Show SMILES CN1CCN(CC1)c1c(C)c2cc3OCOc3cc2oc1=O
Show InChI InChI=1S/C16H18N2O4/c1-10-11-7-13-14(21-9-20-13)8-12(11)22-16(19)15(10)18-5-3-17(2)4-6-18/h7-8H,3-6,9H2,1-2H3
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n/an/a 420n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Displacement of FITC-CKLF1-C27 from human CCR4 receptor expressed in human HEK293 cells


J Med Chem 53: 1741-54 (2010)


Article DOI: 10.1021/jm901652p
BindingDB Entry DOI: 10.7270/Q2Q81D6X
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50307046
PNG
(5,7-Dimethoxy-4-methyl-3-(4-methylpiperazin-1-yl)-...)
Show SMILES COc1cc(OC)c2c(C)c(N3CCN(C)CC3)c(=O)oc2c1
Show InChI InChI=1S/C17H22N2O4/c1-11-15-13(22-4)9-12(21-3)10-14(15)23-17(20)16(11)19-7-5-18(2)6-8-19/h9-10H,5-8H2,1-4H3
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n/an/a 478n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Displacement of FITC-CKLF1-C27 from human CCR4 receptor expressed in human HEK293 cells


J Med Chem 53: 1741-54 (2010)


Article DOI: 10.1021/jm901652p
BindingDB Entry DOI: 10.7270/Q2Q81D6X
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50067708
PNG
(CHEMBL3400743)
Show SMILES CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N(C)C)c1c(C)cccc1C)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C34H47N5O5S/c1-24(2)20-39(45(43,44)29-17-15-28(35)16-18-29)21-31(40)30(19-27-13-8-7-9-14-27)36-32(41)22-38(23-33(42)37(5)6)34-25(3)11-10-12-26(34)4/h7-18,24,30-31,40H,19-23,35H2,1-6H3,(H,36,41)/t30-,31-/m0/s1
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n/an/a 490n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...


Bioorg Med Chem Lett 25: 1880-3 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.047
BindingDB Entry DOI: 10.7270/Q2FT8NQ7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50307052
PNG
(4-Methyl-3-(4-methylpiperazin-1-yl)-7-(2-(thiophen...)
Show SMILES CN1CCN(CC1)c1c(C)c2ccc(OCCc3cccs3)cc2oc1=O
Show InChI InChI=1S/C21H24N2O3S/c1-15-18-6-5-16(25-12-7-17-4-3-13-27-17)14-19(18)26-21(24)20(15)23-10-8-22(2)9-11-23/h3-6,13-14H,7-12H2,1-2H3
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n/an/a 527n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Displacement of FITC-CKLF1-C27 from human CCR4 receptor expressed in human HEK293 cells


J Med Chem 53: 1741-54 (2010)


Article DOI: 10.1021/jm901652p
BindingDB Entry DOI: 10.7270/Q2Q81D6X
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50307031
PNG
(4-(5,7-Dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N...)
Show SMILES CCCCCCCNC(=O)N1CCN(CC1)c1c(C)c2c(O)cc(O)cc2oc1=O
Show InChI InChI=1S/C22H31N3O5/c1-3-4-5-6-7-8-23-22(29)25-11-9-24(10-12-25)20-15(2)19-17(27)13-16(26)14-18(19)30-21(20)28/h13-14,26-27H,3-12H2,1-2H3,(H,23,29)
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n/an/a 539n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Displacement of FITC-CKLF1-C27 from human CCR4 receptor expressed in human HEK293 cells


J Med Chem 53: 1741-54 (2010)


Article DOI: 10.1021/jm901652p
BindingDB Entry DOI: 10.7270/Q2Q81D6X
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50067666
PNG
(CHEMBL3400704)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N(C)C)c1cccc(O)c1C
Show InChI InChI=1S/C34H46N4O7S/c1-24(2)20-38(46(43,44)28-17-15-27(45-6)16-18-28)21-32(40)29(19-26-11-8-7-9-12-26)35-33(41)22-37(23-34(42)36(4)5)30-13-10-14-31(39)25(30)3/h7-18,24,29,32,39-40H,19-23H2,1-6H3,(H,35,41)/t29-,32+/m0/s1
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n/an/a 540n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...


Bioorg Med Chem Lett 25: 1880-3 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.047
BindingDB Entry DOI: 10.7270/Q2FT8NQ7
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50067619
PNG
(CHEMBL3400715)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N(C)C)c1cccc(O)c1C)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C33H45N5O6S/c1-23(2)19-38(45(43,44)27-16-14-26(34)15-17-27)20-31(40)28(18-25-10-7-6-8-11-25)35-32(41)21-37(22-33(42)36(4)5)29-12-9-13-30(39)24(29)3/h6-17,23,28,31,39-40H,18-22,34H2,1-5H3,(H,35,41)/t28-,31+/m0/s1
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n/an/a 590n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...


Bioorg Med Chem Lett 25: 1880-3 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.047
BindingDB Entry DOI: 10.7270/Q2FT8NQ7
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50237601
PNG
(CHEMBL411941 | CycloRGDfV | [(2S,5R,8S,11S)-5-Benz...)
Show SMILES CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
Show InChI InChI=1S/C26H38N8O7/c1-14(2)21-25(41)32-16(9-6-10-29-26(27)28)22(38)30-13-19(35)31-18(12-20(36)37)23(39)33-17(24(40)34-21)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-18,21H,6,9-13H2,1-2H3,(H,30,38)(H,31,35)(H,32,41)(H,33,39)(H,34,40)(H,36,37)(H4,27,28,29)/t16-,17+,18-,21-/m0/s1
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n/an/a 600n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of integrin alphavbeta3 mediated cell adhesion of human M21 cells to vitronectiin


Bioorg Med Chem Lett 16: 5878-82 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.061
BindingDB Entry DOI: 10.7270/Q2W66N0W
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50067653
PNG
(CHEMBL3400709)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N(C)C)c1cccc(O)c1C)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C33H43N5O8S/c1-23(2)19-37(47(45,46)27-16-14-26(15-17-27)38(43)44)20-31(40)28(18-25-10-7-6-8-11-25)34-32(41)21-36(22-33(42)35(4)5)29-12-9-13-30(39)24(29)3/h6-17,23,28,31,39-40H,18-22H2,1-5H3,(H,34,41)/t28-,31+/m0/s1
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n/an/a 610n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...


Bioorg Med Chem Lett 25: 1880-3 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.047
BindingDB Entry DOI: 10.7270/Q2FT8NQ7
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50083923
PNG
(CHEMBL3423352)
Show SMILES COc1ccc(CNC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)Cc2cccc(Oc3ccccc3)c2)C(C)C)c(O)c1
Show InChI InChI=1S/C31H36N4O7/c1-19(2)29(31(40)33-18-21-12-13-23(41-3)16-26(21)36)35-30(39)25(17-27(32)37)34-28(38)15-20-8-7-11-24(14-20)42-22-9-5-4-6-10-22/h4-14,16,19,25,29,36H,15,17-18H2,1-3H3,(H2,32,37)(H,33,40)(H,34,38)(H,35,39)/t25-,29-/m0/s1
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n/an/a 660n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of human beta-5 subunit of 20S proteasome using Suc-LLVY-AMC as substrate by fluorometer analysis


Eur J Med Chem 98: 61-8 (2015)


Article DOI: 10.1016/j.ejmech.2015.05.023
BindingDB Entry DOI: 10.7270/Q228099R
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50307053
PNG
(4-Methyl-3-(4-methylpiperazin-1-yl)-7-(2-morpholin...)
Show SMILES CN1CCN(CC1)c1c(C)c2ccc(OCCN3CCOCC3)cc2oc1=O
Show InChI InChI=1S/C21H29N3O4/c1-16-18-4-3-17(27-14-11-23-9-12-26-13-10-23)15-19(18)28-21(25)20(16)24-7-5-22(2)6-8-24/h3-4,15H,5-14H2,1-2H3
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n/an/a 671n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Displacement of FITC-CKLF1-C27 from human CCR4 receptor expressed in human HEK293 cells


J Med Chem 53: 1741-54 (2010)


Article DOI: 10.1021/jm901652p
BindingDB Entry DOI: 10.7270/Q2Q81D6X
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50307042
PNG
(7-Hydroxy-4-methyl-3-(4-methylpiperazin-1-yl)-2H-c...)
Show SMILES CN1CCN(CC1)c1c(C)c2ccc(O)cc2oc1=O
Show InChI InChI=1S/C15H18N2O3/c1-10-12-4-3-11(18)9-13(12)20-15(19)14(10)17-7-5-16(2)6-8-17/h3-4,9,18H,5-8H2,1-2H3
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n/an/a 775n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Displacement of FITC-CKLF1-C27 from human CCR4 receptor expressed in human HEK293 cells


J Med Chem 53: 1741-54 (2010)


Article DOI: 10.1021/jm901652p
BindingDB Entry DOI: 10.7270/Q2Q81D6X
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (human))
BDBM50134089
PNG
(CHEMBL3735502)
Show SMILES CN(C)CC(=O)Nc1cccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)c1
Show InChI InChI=1S/C20H20F2N6O/c1-28(2)12-18(29)24-15-4-3-5-16(10-15)26-20-23-11-17(22)19(27-20)25-14-8-6-13(21)7-9-14/h3-11H,12H2,1-2H3,(H,24,29)(H2,23,25,26,27)
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n/an/a 780n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of CDK9/Cyclin-T1 (unknown origin) using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 90 mins by autoradiography


Medchemcomm 6: 444-454 (2015)


Article DOI: 10.1039/c4md00412d
BindingDB Entry DOI: 10.7270/Q2CJ8G9D
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50079855
PNG
((R)-2-[2,6-Dibromo-4-(6-bromo-benzo[b]naphtho[2,3-...)
Show SMILES OC(=O)[C@@H](Cc1ccccc1)Oc1c(Br)cc(cc1Br)-c1c2c3ccccc3oc2c(Br)c2ccccc12
Show InChI InChI=1S/C31H19Br3O4/c32-22-15-18(16-23(33)29(22)38-25(31(35)36)14-17-8-2-1-3-9-17)26-19-10-4-5-11-20(19)28(34)30-27(26)21-12-6-7-13-24(21)37-30/h1-13,15-16,25H,14H2,(H,35,36)/t25-/m1/s1
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n/an/a 870n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PTP1B


Bioorg Med Chem Lett 23: 6217-22 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.002
BindingDB Entry DOI: 10.7270/Q2Z039KS
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50067600
PNG
(CHEMBL3400722)
Show SMILES COc1ccc(cc1)N(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1)CC(=O)N1CCOCC1
Show InChI InChI=1S/C36H48N4O8S/c1-27(2)22-40(49(45,46)32-15-9-29(26-41)10-16-32)23-34(42)33(21-28-7-5-4-6-8-28)37-35(43)24-39(30-11-13-31(47-3)14-12-30)25-36(44)38-17-19-48-20-18-38/h4-16,27,33-34,41-42H,17-26H2,1-3H3,(H,37,43)/t33-,34+/m0/s1
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n/an/a 890n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...


Bioorg Med Chem Lett 25: 1880-3 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.047
BindingDB Entry DOI: 10.7270/Q2FT8NQ7
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50083930
PNG
(CHEMBL3423205)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)Cc1cccc(Oc2ccccc2)c1)C(=O)N[C@@H]([C@H](C)O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C34H40N4O8/c1-21(2)30(33(43)38-31(22(3)39)34(44)45-20-23-11-6-4-7-12-23)37-32(42)27(19-28(35)40)36-29(41)18-24-13-10-16-26(17-24)46-25-14-8-5-9-15-25/h4-17,21-22,27,30-31,39H,18-20H2,1-3H3,(H2,35,40)(H,36,41)(H,37,42)(H,38,43)/t22-,27-,30-,31-/m0/s1
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n/an/a 920n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of human beta-5 subunit of 20S proteasome using Suc-LLVY-AMC as substrate by fluorometer analysis


Eur J Med Chem 98: 61-8 (2015)


Article DOI: 10.1016/j.ejmech.2015.05.023
BindingDB Entry DOI: 10.7270/Q228099R
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50067652
PNG
(CHEMBL3400710)
Show SMILES COc1ccc(cc1)N(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O)CC(=O)N1CCOCC1
Show InChI InChI=1S/C35H45N5O9S/c1-26(2)22-39(50(46,47)31-15-11-29(12-16-31)40(44)45)23-33(41)32(21-27-7-5-4-6-8-27)36-34(42)24-38(28-9-13-30(48-3)14-10-28)25-35(43)37-17-19-49-20-18-37/h4-16,26,32-33,41H,17-25H2,1-3H3,(H,36,42)/t32-,33+/m0/s1
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n/an/a 1.02E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...


Bioorg Med Chem Lett 25: 1880-3 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.047
BindingDB Entry DOI: 10.7270/Q2FT8NQ7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50307043
PNG
(5-Hydroxy-4,7-dimethyl-3-(4-methylpiperazin-1-yl)-...)
Show SMILES CN1CCN(CC1)c1c(C)c2c(O)cc(C)cc2oc1=O
Show InChI InChI=1S/C16H20N2O3/c1-10-8-12(19)14-11(2)15(16(20)21-13(14)9-10)18-6-4-17(3)5-7-18/h8-9,19H,4-7H2,1-3H3
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n/an/a 1.13E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Displacement of FITC-CKLF1-C27 from human CCR4 receptor expressed in human HEK293 cells


J Med Chem 53: 1741-54 (2010)


Article DOI: 10.1021/jm901652p
BindingDB Entry DOI: 10.7270/Q2Q81D6X
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50067605
PNG
(CHEMBL3400720)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N1CCOCC1)c1cccc(O)c1C)S(=O)(=O)c1ccc(CO)cc1
Show InChI InChI=1S/C36H48N4O8S/c1-26(2)21-40(49(46,47)30-14-12-29(25-41)13-15-30)22-34(43)31(20-28-8-5-4-6-9-28)37-35(44)23-39(32-10-7-11-33(42)27(32)3)24-36(45)38-16-18-48-19-17-38/h4-15,26,31,34,41-43H,16-25H2,1-3H3,(H,37,44)/t31-,34+/m0/s1
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n/an/a 1.21E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...


Bioorg Med Chem Lett 25: 1880-3 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.047
BindingDB Entry DOI: 10.7270/Q2FT8NQ7
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM50134088
PNG
(CHEMBL3735231)
Show SMILES CN1CCC(CC1)C(=O)Nc1cccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)c1
Show InChI InChI=1S/C23H24F2N6O/c1-31-11-9-15(10-12-31)22(32)28-18-3-2-4-19(13-18)29-23-26-14-20(25)21(30-23)27-17-7-5-16(24)6-8-17/h2-8,13-15H,9-12H2,1H3,(H,28,32)(H2,26,27,29,30)
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n/an/a 1.24E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 insect cells using UlightCFFKNIVTPRTPPPSQGK-amide substrate after 15 mins by autoradio...


Medchemcomm 6: 444-454 (2015)


Article DOI: 10.1039/c4md00412d
BindingDB Entry DOI: 10.7270/Q2CJ8G9D
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50443317
PNG
(CHEMBL3088252)
Show SMILES OC(=O)CN(C(=O)Cc1ccccc1)c1ccc(CN(Cc2ccc3OCOc3c2)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C31H27FN2O5/c32-25-9-13-26(14-10-25)33(19-24-8-15-28-29(16-24)39-21-38-28)18-23-6-11-27(12-7-23)34(20-31(36)37)30(35)17-22-4-2-1-3-5-22/h1-16H,17-21H2,(H,36,37)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PTP1B


Bioorg Med Chem Lett 23: 6217-22 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.002
BindingDB Entry DOI: 10.7270/Q2Z039KS
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50307030
PNG
(4-(5,7-Dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N...)
Show SMILES CC(C)c1ccc(NC(=O)N2CCN(CC2)c2c(C)c3c(O)cc(O)cc3oc2=O)cc1
Show InChI InChI=1S/C24H27N3O5/c1-14(2)16-4-6-17(7-5-16)25-24(31)27-10-8-26(9-11-27)22-15(3)21-19(29)12-18(28)13-20(21)32-23(22)30/h4-7,12-14,28-29H,8-11H2,1-3H3,(H,25,31)
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n/an/a 1.32E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Displacement of FITC-CKLF1-C27 from human CCR4 receptor expressed in human HEK293 cells


J Med Chem 53: 1741-54 (2010)


Article DOI: 10.1021/jm901652p
BindingDB Entry DOI: 10.7270/Q2Q81D6X
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50067609
PNG
(CHEMBL3400719)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N(C)C)c1c(C)cccc1C)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C34H47N5O5S/c1-24(2)20-39(45(43,44)29-17-15-28(35)16-18-29)21-31(40)30(19-27-13-8-7-9-14-27)36-32(41)22-38(23-33(42)37(5)6)34-25(3)11-10-12-26(34)4/h7-18,24,30-31,40H,19-23,35H2,1-6H3,(H,36,41)/t30-,31+/m0/s1
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n/an/a 1.36E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-I...


Bioorg Med Chem Lett 25: 1880-3 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.047
BindingDB Entry DOI: 10.7270/Q2FT8NQ7
More data for this
Ligand-Target Pair
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