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Compile Data Set for Download or QSAR

Found 178 hits with Last Name = 'ohashi' and Initial = 'n'   
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
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50105033
PNG
(CHEMBL112531 | N-{6-[2-(5-Bromo-pyrimidin-2-yloxy)...)
Show SMILES Cc1ccc(cc1)-c1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)ncnc1OCCOc1ncc(Br)cn1
Show InChI InChI=1S/C27H28BrN5O4S/c1-18-5-7-19(8-6-18)23-24(33-38(34,35)22-11-9-20(10-12-22)27(2,3)4)31-17-32-25(23)36-13-14-37-26-29-15-21(28)16-30-26/h5-12,15-17H,13-14H2,1-4H3,(H,31,32,33)
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 0.00420n/an/an/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]ET1 binding to human cloned endothelin A receptor expressed on CHO cells

J Med Chem 44: 3369-77 (2001)


BindingDB Entry DOI: 10.7270/Q27M08P8
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50369953
PNG
(CHEMBL1627022)
Show SMILES Cc1ccc(cc1)-c1c([N-]S(=O)(=O)c2ccc(cc2)C(C)(C)CO)ncnc1OCCOc1ncc(Br)cn1
Show InChI InChI=1S/C27H27BrN5O5S/c1-18-4-6-19(7-5-18)23-24(33-39(35,36)22-10-8-20(9-11-22)27(2,3)16-34)31-17-32-25(23)37-12-13-38-26-29-14-21(28)15-30-26/h4-11,14-15,17,34H,12-13,16H2,1-3H3/q-1
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 0.0150n/an/an/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]ET1 binding to human cloned endothelin A receptor expressed on CHO cells

J Med Chem 44: 3369-77 (2001)


BindingDB Entry DOI: 10.7270/Q27M08P8
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50369953
PNG
(CHEMBL1627022)
Show SMILES Cc1ccc(cc1)-c1c([N-]S(=O)(=O)c2ccc(cc2)C(C)(C)CO)ncnc1OCCOc1ncc(Br)cn1
Show InChI InChI=1S/C27H27BrN5O5S/c1-18-4-6-19(7-5-18)23-24(33-39(35,36)22-10-8-20(9-11-22)27(2,3)16-34)31-17-32-25(23)37-12-13-38-26-29-14-21(28)15-30-26/h4-11,14-15,17,34H,12-13,16H2,1-3H3/q-1
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 41n/an/an/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]-ET-1 binding to human cloned ETB receptors expressed on CHO cells

J Med Chem 44: 3369-77 (2001)


BindingDB Entry DOI: 10.7270/Q27M08P8
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50105000
PNG
(CHEMBL175616 | sodium salt of 4-tert-Butyl-N-[6-(2...)
Show SMILES COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCO)-c1ncccn1
Show InChI InChI=1S/C27H28N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3/q-1
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 81n/an/an/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]ET1 binding to human cloned endothelin A receptor expressed on CHO cells

J Med Chem 44: 3369-77 (2001)


BindingDB Entry DOI: 10.7270/Q27M08P8
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50105033
PNG
(CHEMBL112531 | N-{6-[2-(5-Bromo-pyrimidin-2-yloxy)...)
Show SMILES Cc1ccc(cc1)-c1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)ncnc1OCCOc1ncc(Br)cn1
Show InChI InChI=1S/C27H28BrN5O4S/c1-18-5-7-19(8-6-18)23-24(33-38(34,35)22-11-9-20(10-12-22)27(2,3)4)31-17-32-25(23)36-13-14-37-26-29-15-21(28)16-30-26/h5-12,15-17H,13-14H2,1-4H3,(H,31,32,33)
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 130n/an/an/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]-ET-1 binding to human cloned ETB receptors expressed on CHO cells

J Med Chem 44: 3369-77 (2001)


BindingDB Entry DOI: 10.7270/Q27M08P8
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50105000
PNG
(CHEMBL175616 | sodium salt of 4-tert-Butyl-N-[6-(2...)
Show SMILES COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCO)-c1ncccn1
Show InChI InChI=1S/C27H28N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3/q-1
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 140n/an/an/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]-ET-1 binding to human cloned ETB receptors expressed on CHO cells

J Med Chem 44: 3369-77 (2001)


BindingDB Entry DOI: 10.7270/Q27M08P8
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Sus scrofa)		BDBM50105055
PNG
(4-tert-Butyl-N-{6-[2-(5-hydroxymethyl-pyrimidin-2-...)
Show SMILES Cc1ccc(cc1)-c1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)ncnc1OCCOc1ncc(CO)cn1
Show InChI InChI=1S/C28H31N5O5S/c1-19-5-7-21(8-6-19)24-25(33-39(35,36)23-11-9-22(10-12-23)28(2,3)4)31-18-32-26(24)37-13-14-38-27-29-15-20(17-34)16-30-27/h5-12,15-16,18,34H,13-14,17H2,1-4H3,(H,31,32,33)
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n/an/a 0.00260n/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]ET1 binding to endothelin A receptor in porcine aortic membrane

J Med Chem 44: 3369-77 (2001)


BindingDB Entry DOI: 10.7270/Q27M08P8
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Sus scrofa)		BDBM50105051
PNG
(CHEMBL112624 | N-{6-[2-(5-Bromo-pyrimidin-2-yloxy)...)
Show SMILES Cc1ccc(cc1)-c1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)CO)ncnc1OCCOc1ncc(Br)cn1
Show InChI InChI=1S/C27H28BrN5O5S/c1-18-4-6-19(7-5-18)23-24(33-39(35,36)22-10-8-20(9-11-22)27(2,3)16-34)31-17-32-25(23)37-12-13-38-26-29-14-21(28)15-30-26/h4-11,14-15,17,34H,12-13,16H2,1-3H3,(H,31,32,33)
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n/an/a 0.00620n/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]ET1 binding to endothelin A receptor in porcine aortic membrane

J Med Chem 44: 3369-77 (2001)


BindingDB Entry DOI: 10.7270/Q27M08P8
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50369954
PNG
(CHEMBL1627023)
Show SMILES Cc1ccc(cc1)-c1c([N-]S(=O)(=O)c2ccc(cc2)C(C)(C)C)ncnc1OCCOc1ncc(CO)cn1
Show InChI InChI=1S/C28H30N5O5S/c1-19-5-7-21(8-6-19)24-25(33-39(35,36)23-11-9-22(10-12-23)28(2,3)4)31-18-32-26(24)37-13-14-38-27-29-15-20(17-34)16-30-27/h5-12,15-16,18,34H,13-14,17H2,1-4H3/q-1
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n/an/a 0.0340n/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]ET1 binding to endothelin A receptor in porcine aortic membrane

J Med Chem 44: 3369-77 (2001)


BindingDB Entry DOI: 10.7270/Q27M08P8
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50105033
PNG
(CHEMBL112531 | N-{6-[2-(5-Bromo-pyrimidin-2-yloxy)...)
Show SMILES Cc1ccc(cc1)-c1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)ncnc1OCCOc1ncc(Br)cn1
Show InChI InChI=1S/C27H28BrN5O4S/c1-18-5-7-19(8-6-18)23-24(33-38(34,35)22-11-9-20(10-12-22)27(2,3)4)31-17-32-25(23)36-13-14-37-26-29-15-21(28)16-30-26/h5-12,15-17H,13-14H2,1-4H3,(H,31,32,33)
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n/an/a 0.0390n/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit specific binding of [125I]- -ET-1 to rat A 10 cells which express endothelin A receptor

J Med Chem 44: 3369-77 (2001)


BindingDB Entry DOI: 10.7270/Q27M08P8
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Sus scrofa)		BDBM50105054
PNG
(4-tert-Butyl-N-{5-(4-hydroxymethyl-phenyl)-6-[2-(5...)
Show SMILES CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(cc3)C(C)(C)C)c2-c2ccc(CO)cc2)nc1
Show InChI InChI=1S/C28H31N5O5S2/c1-28(2,3)21-9-11-23(12-10-21)40(35,36)33-25-24(20-7-5-19(17-34)6-8-20)26(32-18-31-25)37-13-14-38-27-29-15-22(39-4)16-30-27/h5-12,15-16,18,34H,13-14,17H2,1-4H3,(H,31,32,33)
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n/an/a 0.0400n/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]ET1 binding to endothelin A receptor in porcine aortic membrane

J Med Chem 44: 3369-77 (2001)


BindingDB Entry DOI: 10.7270/Q27M08P8
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Sus scrofa)		BDBM50105057
PNG
(CHEMBL324184 | N-[6-[2-(5-Bromo-pyrimidin-2-yloxy)...)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(CO)cc1
Show InChI InChI=1S/C27H28BrN5O5S/c1-27(2,3)20-8-10-22(11-9-20)39(35,36)33-24-23(19-6-4-18(16-34)5-7-19)25(32-17-31-24)37-12-13-38-26-29-14-21(28)15-30-26/h4-11,14-15,17,34H,12-13,16H2,1-3H3,(H,31,32,33)
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n/an/a 0.0400n/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]ET1 binding to endothelin A receptor in porcine aortic membrane

J Med Chem 44: 3369-77 (2001)


BindingDB Entry DOI: 10.7270/Q27M08P8
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50369953
PNG
(CHEMBL1627022)
Show SMILES Cc1ccc(cc1)-c1c([N-]S(=O)(=O)c2ccc(cc2)C(C)(C)CO)ncnc1OCCOc1ncc(Br)cn1
Show InChI InChI=1S/C27H27BrN5O5S/c1-18-4-6-19(7-5-18)23-24(33-39(35,36)22-10-8-20(9-11-22)27(2,3)16-34)31-17-32-25(23)37-12-13-38-26-29-14-21(28)15-30-26/h4-11,14-15,17,34H,12-13,16H2,1-3H3/q-1
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n/an/a 0.330n/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]ET1 binding to endothelin A receptor in porcine aortic membrane

J Med Chem 44: 3369-77 (2001)


BindingDB Entry DOI: 10.7270/Q27M08P8
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Sus scrofa)		BDBM50105059
PNG
(2-(4-{6-[2-(5-Bromo-pyrimidin-2-yloxy)-ethoxy]-5-p...)
Show SMILES Cc1ccc(cc1)-c1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C(O)=O)ncnc1OCCOc1ncc(Br)cn1
Show InChI InChI=1S/C27H26BrN5O6S/c1-17-4-6-18(7-5-17)22-23(31-16-32-24(22)38-12-13-39-26-29-14-20(28)15-30-26)33-40(36,37)21-10-8-19(9-11-21)27(2,3)25(34)35/h4-11,14-16H,12-13H2,1-3H3,(H,34,35)(H,31,32,33)
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n/an/a 1.40n/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]ET1 binding to endothelin A receptor in porcine aortic membrane

J Med Chem 44: 3369-77 (2001)


BindingDB Entry DOI: 10.7270/Q27M08P8
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus 1)		BDBM2483
PNG
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)
Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r|
Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 cYTA48P envelope glycoprotein gp120 infected in human TZM-b1 cells assessed as induction of conformational changes measured ...

Bioorg Med Chem Lett 29: 719-723 (2019)


Article DOI: 10.1016/j.bmcl.2019.01.011
BindingDB Entry DOI: 10.7270/Q2930XMP
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50175766
PNG
(1-(1-butyl-4-(3-methoxyphenyl)-2-oxo-1,2-dihydro-1...)
Show SMILES CCCCn1c2ncccc2c(-c2cccc(OC)c2)c(NC(=O)Nc2c(ccnc2C(C)C)C(C)C)c1=O
Show InChI InChI=1S/C31H37N5O3/c1-7-8-17-36-29-24(13-10-15-33-29)25(21-11-9-12-22(18-21)39-6)28(30(36)37)35-31(38)34-27-23(19(2)3)14-16-32-26(27)20(4)5/h9-16,18-20H,7-8,17H2,1-6H3,(H2,34,35,38)
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n/an/a 5.40n/an/an/an/an/an/a



Sumitomo Pharmaceuticals Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against ACAT in rat macrophages

Bioorg Med Chem Lett 16: 44-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.056
BindingDB Entry DOI: 10.7270/Q2PG1SH8
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Sus scrofa)		BDBM50105000
PNG
(CHEMBL175616 | sodium salt of 4-tert-Butyl-N-[6-(2...)
Show SMILES COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCO)-c1ncccn1
Show InChI InChI=1S/C27H28N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3/q-1
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n/an/a 7.5n/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]ET1 binding to endothelin A receptor in porcine aortic membrane

J Med Chem 44: 3369-77 (2001)


BindingDB Entry DOI: 10.7270/Q27M08P8
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50369953
PNG
(CHEMBL1627022)
Show SMILES Cc1ccc(cc1)-c1c([N-]S(=O)(=O)c2ccc(cc2)C(C)(C)CO)ncnc1OCCOc1ncc(Br)cn1
Show InChI InChI=1S/C27H27BrN5O5S/c1-18-4-6-19(7-5-18)23-24(33-39(35,36)22-10-8-20(9-11-22)27(2,3)16-34)31-17-32-25(23)37-12-13-38-26-29-14-21(28)15-30-26/h4-11,14-15,17,34H,12-13,16H2,1-3H3/q-1
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n/an/a 8.30n/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit specific binding of [125I]- -ET-1 to human GH cells which express endothelin B receptor

J Med Chem 44: 3369-77 (2001)


BindingDB Entry DOI: 10.7270/Q27M08P8
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50175771
PNG
(1-(4-amino-2,6-diisopropylphenyl)-3-(1-butyl-4-(3-...)
Show SMILES CCCCn1c2ncccc2c(-c2cccc(OC)c2)c(NC(=O)Nc2c(cc(N)cc2C(C)C)C(C)C)c1=O
Show InChI InChI=1S/C32H39N5O3/c1-7-8-15-37-30-24(13-10-14-34-30)27(21-11-9-12-23(16-21)40-6)29(31(37)38)36-32(39)35-28-25(19(2)3)17-22(33)18-26(28)20(4)5/h9-14,16-20H,7-8,15,33H2,1-6H3,(H2,35,36,39)
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n/an/a 8.30n/an/an/an/an/an/a



Sumitomo Pharmaceuticals Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against ACAT in rat macrophages

Bioorg Med Chem Lett 16: 44-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.056
BindingDB Entry DOI: 10.7270/Q2PG1SH8
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50482699
PNG
(CHEMBL1241174)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O |r|
Show InChI InChI=1S/C157H278N60O33/c1-19-84(12)117(143(246)205-94(46-30-31-65-158)126(229)196-96(49-34-68-184-150(166)167)128(231)198-98(51-36-70-186-152(170)171)130(233)200-100(53-38-72-188-154(174)175)132(235)201-101(54-39-73-189-155(176)177)131(234)199-99(52-37-71-187-153(172)173)129(232)197-97(50-35-69-185-151(168)169)127(230)195-95(48-33-67-183-149(164)165)125(228)194-93(122(161)225)47-32-66-182-148(162)163)214-136(239)102(55-40-74-190-156(178)179)202-141(244)111(79-91-42-26-24-27-43-91)210-135(238)107(60-64-116(223)224)207-144(247)118(85(13)20-2)216-142(245)112(80-92-44-28-25-29-45-92)211-140(243)109(77-82(8)9)209-139(242)108(76-81(6)7)208-134(237)106(58-62-114(160)220)203-133(236)105(57-61-113(159)219)204-138(241)110(78-83(10)11)212-146(249)119(86(14)21-3)215-137(240)103(56-41-75-191-157(180)181)206-145(248)120(87(15)22-4)217-147(250)121(88(16)23-5)213-123(226)89(17)192-124(227)104(193-90(18)218)59-63-115(221)222/h24-29,42-45,81-89,93-112,117-121H,19-23,30-41,46-80,158H2,1-18H3,(H2,159,219)(H2,160,220)(H2,161,225)(H,192,227)(H,193,218)(H,194,228)(H,195,230)(H,196,229)(H,197,232)(H,198,231)(H,199,234)(H,200,233)(H,201,235)(H,202,244)(H,203,236)(H,204,241)(H,205,246)(H,206,248)(H,207,247)(H,208,237)(H,209,242)(H,210,238)(H,211,243)(H,212,249)(H,213,226)(H,214,239)(H,215,240)(H,216,245)(H,217,250)(H,221,222)(H,223,224)(H4,162,163,182)(H4,164,165,183)(H4,166,167,184)(H4,168,169,185)(H4,170,171,186)(H4,172,173,187)(H4,174,175,188)(H4,176,177,189)(H4,178,179,190)(H4,180,181,191)/t84-,85-,86-,87-,88-,89-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,117-,118-,119-,120-,121-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli after 60 mins

Bioorg Med Chem 18: 6771-5 (2010)


Article DOI: 10.1016/j.bmc.2010.07.050
BindingDB Entry DOI: 10.7270/Q23N2661
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Sus scrofa)		BDBM50105052
PNG
(2-{2-[6-(4-tert-Butyl-benzenesulfonylamino)-5-p-to...)
Show SMILES Cc1ccc(cc1)-c1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)ncnc1OCCOc1ncc(cn1)C(O)=O
Show InChI InChI=1S/C28H29N5O6S/c1-18-5-7-19(8-6-18)23-24(33-40(36,37)22-11-9-21(10-12-22)28(2,3)4)31-17-32-25(23)38-13-14-39-27-29-15-20(16-30-27)26(34)35/h5-12,15-17H,13-14H2,1-4H3,(H,34,35)(H,31,32,33)
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n/an/a>10n/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]ET1 binding to endothelin A receptor in porcine aortic membrane

J Med Chem 44: 3369-77 (2001)


BindingDB Entry DOI: 10.7270/Q27M08P8
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Sus scrofa)		BDBM50105053
PNG
(4-{4-(4-tert-Butyl-benzenesulfonylamino)-6-[2-(5-m...)
Show SMILES CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(cc3)C(C)(C)C)c2-c2ccc(cc2)C(O)=O)nc1
Show InChI InChI=1S/C28H29N5O6S2/c1-28(2,3)20-9-11-22(12-10-20)41(36,37)33-24-23(18-5-7-19(8-6-18)26(34)35)25(32-17-31-24)38-13-14-39-27-29-15-21(40-4)16-30-27/h5-12,15-17H,13-14H2,1-4H3,(H,34,35)(H,31,32,33)
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Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]ET1 binding to endothelin A receptor in porcine aortic membrane

J Med Chem 44: 3369-77 (2001)


BindingDB Entry DOI: 10.7270/Q27M08P8
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50175772
PNG
(1-(1-butyl-4-(3-methoxyphenyl)-2-oxo-1,2-dihydro-1...)
Show SMILES CCCCn1c2ncccc2c(-c2cccc(OC)c2)c(NC(=O)Nc2c(cccc2C(C)C)C(C)C)c1=O
Show InChI InChI=1S/C32H38N4O3/c1-7-8-18-36-30-26(16-11-17-33-30)27(22-12-9-13-23(19-22)39-6)29(31(36)37)35-32(38)34-28-24(20(2)3)14-10-15-25(28)21(4)5/h9-17,19-21H,7-8,18H2,1-6H3,(H2,34,35,38)
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n/an/a 11n/an/an/an/an/an/a



Sumitomo Pharmaceuticals Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against ACAT in rat macrophages

Bioorg Med Chem Lett 16: 44-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.056
BindingDB Entry DOI: 10.7270/Q2PG1SH8
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50175767
PNG
(1-(3-amino-2,6-diisopropylphenyl)-3-(1-butyl-4-(3-...)
Show SMILES CCCCn1c2ncccc2c(-c2cccc(OC)c2)c(NC(=O)Nc2c(ccc(N)c2C(C)C)C(C)C)c1=O
Show InChI InChI=1S/C32H39N5O3/c1-7-8-17-37-30-24(13-10-16-34-30)27(21-11-9-12-22(18-21)40-6)29(31(37)38)36-32(39)35-28-23(19(2)3)14-15-25(33)26(28)20(4)5/h9-16,18-20H,7-8,17,33H2,1-6H3,(H2,35,36,39)
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n/an/a 14n/an/an/an/an/an/a



Sumitomo Pharmaceuticals Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against ACAT in rat macrophages

Bioorg Med Chem Lett 16: 44-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.056
BindingDB Entry DOI: 10.7270/Q2PG1SH8
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus 1)		BDBM50568672
PNG
(CHEMBL4863234)
Show SMILES COCCOCCOCCOCCOCCNC(=O)CCC(=O)OC(CCCNC(N)=N)C(=O)NCCN1CCC(CC11CCCCC1)NC(=O)C(=O)Nc1ccc(Cl)cc1
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n/an/a 17n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 KP-5mvcR gp120 interaction with CD4 in human TZM-bl cells assessed as decrease in viral entry by MTT assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01153
BindingDB Entry DOI: 10.7270/Q2BC4399
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50175765
PNG
(1-(4-amino-2,6-diisopropylphenyl)-3-(1-butyl-4-(3-...)
Show SMILES CCCCn1c2ncccc2c(-c2cccc(OCCCO)c2)c(NC(=O)Nc2c(cc(N)cc2C(C)C)C(C)C)c1=O
Show InChI InChI=1S/C34H43N5O4/c1-6-7-15-39-32-26(13-9-14-36-32)29(23-11-8-12-25(18-23)43-17-10-16-40)31(33(39)41)38-34(42)37-30-27(21(2)3)19-24(35)20-28(30)22(4)5/h8-9,11-14,18-22,40H,6-7,10,15-17,35H2,1-5H3,(H2,37,38,42)
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n/an/a 21n/an/an/an/an/an/a



Sumitomo Pharmaceuticals Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against ACAT in rat macrophages

Bioorg Med Chem Lett 16: 44-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.056
BindingDB Entry DOI: 10.7270/Q2PG1SH8
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50369954
PNG
(CHEMBL1627023)
Show SMILES Cc1ccc(cc1)-c1c([N-]S(=O)(=O)c2ccc(cc2)C(C)(C)C)ncnc1OCCOc1ncc(CO)cn1
Show InChI InChI=1S/C28H30N5O5S/c1-19-5-7-21(8-6-19)24-25(33-39(35,36)23-11-9-22(10-12-23)28(2,3)4)31-18-32-26(24)37-13-14-38-27-29-15-20(17-34)16-30-27/h5-12,15-16,18,34H,13-14,17H2,1-4H3/q-1
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n/an/a 31n/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit specific binding of [125I]- -ET-1 to human GH cells which express endothelin B receptor

J Med Chem 44: 3369-77 (2001)


BindingDB Entry DOI: 10.7270/Q27M08P8
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50482700
PNG
(CHEMBL1241178)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(C)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O |r|
Show InChI InChI=1S/C153H266N62O33/c1-15-81(9)115(140(245)189-77-112(219)193-91(43-28-62-180-145(160)161)122(227)196-94(45-30-64-182-147(164)165)125(230)198-96(47-32-66-184-149(168)169)127(232)200-98(49-34-68-186-151(172)173)129(234)201-97(48-33-67-185-150(170)171)128(233)199-95(46-31-65-183-148(166)167)126(231)197-93(44-29-63-181-146(162)163)123(228)194-90(119(157)224)42-27-61-179-144(158)159)212-132(237)99(50-35-69-187-152(174)175)202-137(242)107(73-87-37-21-19-22-38-87)209-138(243)109(75-89-76-178-78-190-89)211-143(248)118(84(12)18-4)215-139(244)108(74-88-39-23-20-24-40-88)210-136(241)106(72-80(7)8)208-135(240)105(71-79(5)6)207-131(236)103(53-57-111(156)218)204-130(235)102(52-56-110(155)217)203-124(229)92(41-25-26-60-154)205-141(246)116(82(10)16-2)213-133(238)100(51-36-70-188-153(176)177)206-142(247)117(83(11)17-3)214-134(239)104(55-59-114(222)223)195-120(225)85(13)191-121(226)101(192-86(14)216)54-58-113(220)221/h19-24,37-40,76,78-85,90-109,115-118H,15-18,25-36,41-75,77,154H2,1-14H3,(H2,155,217)(H2,156,218)(H2,157,224)(H,178,190)(H,189,245)(H,191,226)(H,192,216)(H,193,219)(H,194,228)(H,195,225)(H,196,227)(H,197,231)(H,198,230)(H,199,233)(H,200,232)(H,201,234)(H,202,242)(H,203,229)(H,204,235)(H,205,246)(H,206,247)(H,207,236)(H,208,240)(H,209,243)(H,210,241)(H,211,248)(H,212,237)(H,213,238)(H,214,239)(H,215,244)(H,220,221)(H,222,223)(H4,158,159,179)(H4,160,161,180)(H4,162,163,181)(H4,164,165,182)(H4,166,167,183)(H4,168,169,184)(H4,170,171,185)(H4,172,173,186)(H4,174,175,187)(H4,176,177,188)/t81-,82-,83-,84-,85-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,115-,116-,117-,118-/m0/s1
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Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli after 60 mins

Bioorg Med Chem 18: 6771-5 (2010)


Article DOI: 10.1016/j.bmc.2010.07.050
BindingDB Entry DOI: 10.7270/Q23N2661
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50105033
PNG
(CHEMBL112531 | N-{6-[2-(5-Bromo-pyrimidin-2-yloxy)...)
Show SMILES Cc1ccc(cc1)-c1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)ncnc1OCCOc1ncc(Br)cn1
Show InChI InChI=1S/C27H28BrN5O4S/c1-18-5-7-19(8-6-18)23-24(33-38(34,35)22-11-9-20(10-12-22)27(2,3)4)31-17-32-25(23)36-13-14-37-26-29-15-21(28)16-30-26/h5-12,15-17H,13-14H2,1-4H3,(H,31,32,33)
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n/an/a 38n/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit specific binding of [125I]- -ET-1 to human GH cells which express endothelin B receptor

J Med Chem 44: 3369-77 (2001)


BindingDB Entry DOI: 10.7270/Q27M08P8
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50482700
PNG
(CHEMBL1241178)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(C)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O |r|
Show InChI InChI=1S/C153H266N62O33/c1-15-81(9)115(140(245)189-77-112(219)193-91(43-28-62-180-145(160)161)122(227)196-94(45-30-64-182-147(164)165)125(230)198-96(47-32-66-184-149(168)169)127(232)200-98(49-34-68-186-151(172)173)129(234)201-97(48-33-67-185-150(170)171)128(233)199-95(46-31-65-183-148(166)167)126(231)197-93(44-29-63-181-146(162)163)123(228)194-90(119(157)224)42-27-61-179-144(158)159)212-132(237)99(50-35-69-187-152(174)175)202-137(242)107(73-87-37-21-19-22-38-87)209-138(243)109(75-89-76-178-78-190-89)211-143(248)118(84(12)18-4)215-139(244)108(74-88-39-23-20-24-40-88)210-136(241)106(72-80(7)8)208-135(240)105(71-79(5)6)207-131(236)103(53-57-111(156)218)204-130(235)102(52-56-110(155)217)203-124(229)92(41-25-26-60-154)205-141(246)116(82(10)16-2)213-133(238)100(51-36-70-188-153(176)177)206-142(247)117(83(11)17-3)214-134(239)104(55-59-114(222)223)195-120(225)85(13)191-121(226)101(192-86(14)216)54-58-113(220)221/h19-24,37-40,76,78-85,90-109,115-118H,15-18,25-36,41-75,77,154H2,1-14H3,(H2,155,217)(H2,156,218)(H2,157,224)(H,178,190)(H,189,245)(H,191,226)(H,192,216)(H,193,219)(H,194,228)(H,195,225)(H,196,227)(H,197,231)(H,198,230)(H,199,233)(H,200,232)(H,201,234)(H,202,242)(H,203,229)(H,204,235)(H,205,246)(H,206,247)(H,207,236)(H,208,240)(H,209,243)(H,210,241)(H,211,248)(H,212,237)(H,213,238)(H,214,239)(H,215,244)(H,220,221)(H,222,223)(H4,158,159,179)(H4,160,161,180)(H4,162,163,181)(H4,164,165,182)(H4,166,167,183)(H4,168,169,184)(H4,170,171,185)(H4,172,173,186)(H4,174,175,187)(H4,176,177,188)/t81-,82-,83-,84-,85-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,115-,116-,117-,118-/m0/s1
PDB

UniProtKB/TrEMBL

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n/an/a 40n/an/an/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli after 60 mins

Bioorg Med Chem 18: 6771-5 (2010)


Article DOI: 10.1016/j.bmc.2010.07.050
BindingDB Entry DOI: 10.7270/Q23N2661
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50482160
PNG
(CHEMBL1082257)
Show SMILES [H][C@](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@]([H])(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@]([H])(NC(=O)[C@@]([H])(NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(C)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O |r|
Show InChI InChI=1S/C154H269N61O31/c1-19-82(12)115(140(242)189-77-113(219)193-93(45-31-61-180-146(160)161)123(225)195-95(47-33-63-182-148(164)165)125(227)197-97(49-35-65-184-150(168)169)127(229)199-99(51-37-67-186-152(172)173)129(231)200-98(50-36-66-185-151(170)171)128(230)198-96(48-34-64-183-149(166)167)126(228)196-94(46-32-62-181-147(162)163)124(226)194-92(120(157)222)44-30-60-179-145(158)159)212-132(234)100(52-38-68-187-153(174)175)201-137(239)108(73-89-40-26-24-27-41-89)207-138(240)110(75-91-76-178-78-190-91)210-143(245)117(84(14)21-3)214-139(241)109(74-90-42-28-25-29-43-90)208-136(238)106(71-80(8)9)206-135(237)105(70-79(6)7)205-131(233)104(55-58-112(156)218)202-130(232)103(54-57-111(155)217)203-134(236)107(72-81(10)11)209-142(244)116(83(13)20-2)213-133(235)101(53-39-69-188-154(176)177)204-141(243)118(85(15)22-4)215-144(246)119(86(16)23-5)211-121(223)87(17)191-122(224)102(192-88(18)216)56-59-114(220)221/h24-29,40-43,76,78-87,92-110,115-119H,19-23,30-39,44-75,77H2,1-18H3,(H2,155,217)(H2,156,218)(H2,157,222)(H,178,190)(H,189,242)(H,191,224)(H,192,216)(H,193,219)(H,194,226)(H,195,225)(H,196,228)(H,197,227)(H,198,230)(H,199,229)(H,200,231)(H,201,239)(H,202,232)(H,203,236)(H,204,243)(H,205,233)(H,206,237)(H,207,240)(H,208,238)(H,209,244)(H,210,245)(H,211,223)(H,212,234)(H,213,235)(H,214,241)(H,215,246)(H,220,221)(H4,158,159,179)(H4,160,161,180)(H4,162,163,181)(H4,164,165,182)(H4,166,167,183)(H4,168,169,184)(H4,170,171,185)(H4,172,173,186)(H4,174,175,187)(H4,176,177,188)/t82-,83-,84-,85-,86-,87-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,115-,116-,117-,118-,119-/m0/s1
PDB

UniProtKB/TrEMBL

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UniChem
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n/an/a 40n/an/an/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli after 60 mins

Bioorg Med Chem 18: 6771-5 (2010)


Article DOI: 10.1016/j.bmc.2010.07.050
BindingDB Entry DOI: 10.7270/Q23N2661
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Rattus norvegicus (Rat))		BDBM50112397
PNG
(CHEMBL22323 | Sodium;4-chloro-N-{[(4-cyano-3-methy...)
Show SMILES Cc1nn(c(NC(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)c1C#N)-c1ccccc1
Show InChI InChI=1S/C18H14ClN5O3S/c1-12-16(11-20)17(24(22-12)14-5-3-2-4-6-14)21-18(25)23-28(26,27)15-9-7-13(19)8-10-15/h2-10H,1H3,(H2,21,22,23,25)/p-1
PDB
MMDB

UniProtKB/SwissProt

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n/an/a 42n/an/an/an/an/an/a



Sumitomo Pharmaceuticals Co., Ltd.

Curated by ChEMBL


Assay Description
Tested in vitro for inhibition of Endothelin-converting enzyme (ECE) of rat lung membrane

Bioorg Med Chem Lett 12: 1275-8 (2002)


BindingDB Entry DOI: 10.7270/Q2R49RBT
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50175775
PNG
(1-(3-amino-2,6-diisopropylphenyl)-3-(1-butyl-4-(3-...)
Show SMILES CCCCn1c2ncccc2c(-c2cccc(OCCCO)c2)c(NC(=O)Nc2c(ccc(N)c2C(C)C)C(C)C)c1=O
Show InChI InChI=1S/C34H43N5O4/c1-6-7-17-39-32-26(13-9-16-36-32)29(23-11-8-12-24(20-23)43-19-10-18-40)31(33(39)41)38-34(42)37-30-25(21(2)3)14-15-27(35)28(30)22(4)5/h8-9,11-16,20-22,40H,6-7,10,17-19,35H2,1-5H3,(H2,37,38,42)
PDB

KEGG

UniProtKB/SwissProt

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n/an/a 43n/an/an/an/an/an/a



Sumitomo Pharmaceuticals Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against ACAT in rat macrophages

Bioorg Med Chem Lett 16: 44-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.056
BindingDB Entry DOI: 10.7270/Q2PG1SH8
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus 1)		BDBM50568670
PNG
(CHEMBL4849790)
Show SMILES COCCOCCOCCOCCOCCNC(=O)CCC(=O)OC(CCCN)C(=O)NCCN1CCC(CC11CCCCC1)NC(=O)C(=O)Nc1ccc(Cl)cc1
PDB
MMDB

UniProtKB/TrEMBL

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n/an/a 46n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 KP-5mvcR gp120 interaction with CD4 in human TZM-bl cells assessed as decrease in viral entry by MTT assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01153
BindingDB Entry DOI: 10.7270/Q2BC4399
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50482714
PNG
(CHEMBL1241175)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(C)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O |r|
Show InChI InChI=1S/C156H272N62O33/c1-16-84(11)118(143(248)192-79-115(222)195-93(44-29-63-183-148(163)164)123(228)198-96(46-31-65-185-150(167)168)125(230)200-98(48-33-67-187-152(171)172)127(232)202-100(50-35-69-189-154(175)176)129(234)203-99(49-34-68-188-153(173)174)128(233)201-97(47-32-66-186-151(169)170)126(231)199-95(45-30-64-184-149(165)166)124(229)196-92(122(160)227)43-28-62-182-147(161)162)215-135(240)102(52-37-71-191-156(179)180)204-140(245)110(75-89-38-22-20-23-39-89)212-141(246)112(77-91-78-181-80-193-91)214-145(250)119(85(12)17-2)217-142(247)111(76-90-40-24-21-25-41-90)213-139(244)109(74-83(9)10)211-138(243)108(73-82(7)8)210-134(239)105(54-58-114(159)221)205-133(238)104(53-57-113(158)220)207-137(242)107(72-81(5)6)209-131(236)94(42-26-27-61-157)197-130(235)101(51-36-70-190-155(177)178)208-144(249)120(86(13)18-3)218-146(251)121(87(14)19-4)216-136(241)106(56-60-117(225)226)206-132(237)103(194-88(15)219)55-59-116(223)224/h20-25,38-41,78,80-87,92-112,118-121H,16-19,26-37,42-77,79,157H2,1-15H3,(H2,158,220)(H2,159,221)(H2,160,227)(H,181,193)(H,192,248)(H,194,219)(H,195,222)(H,196,229)(H,197,235)(H,198,228)(H,199,231)(H,200,230)(H,201,233)(H,202,232)(H,203,234)(H,204,245)(H,205,238)(H,206,237)(H,207,242)(H,208,249)(H,209,236)(H,210,239)(H,211,243)(H,212,246)(H,213,244)(H,214,250)(H,215,240)(H,216,241)(H,217,247)(H,218,251)(H,223,224)(H,225,226)(H4,161,162,182)(H4,163,164,183)(H4,165,166,184)(H4,167,168,185)(H4,169,170,186)(H4,171,172,187)(H4,173,174,188)(H4,175,176,189)(H4,177,178,190)(H4,179,180,191)/t84-,85-,86-,87-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,118-,119-,120-,121-/m0/s1
PDB

UniProtKB/TrEMBL

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n/an/a 47n/an/an/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli after 60 mins

Bioorg Med Chem 18: 6771-5 (2010)


Article DOI: 10.1016/j.bmc.2010.07.050
BindingDB Entry DOI: 10.7270/Q23N2661
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50482699
PNG
(CHEMBL1241174)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O |r|
Show InChI InChI=1S/C157H278N60O33/c1-19-84(12)117(143(246)205-94(46-30-31-65-158)126(229)196-96(49-34-68-184-150(166)167)128(231)198-98(51-36-70-186-152(170)171)130(233)200-100(53-38-72-188-154(174)175)132(235)201-101(54-39-73-189-155(176)177)131(234)199-99(52-37-71-187-153(172)173)129(232)197-97(50-35-69-185-151(168)169)127(230)195-95(48-33-67-183-149(164)165)125(228)194-93(122(161)225)47-32-66-182-148(162)163)214-136(239)102(55-40-74-190-156(178)179)202-141(244)111(79-91-42-26-24-27-43-91)210-135(238)107(60-64-116(223)224)207-144(247)118(85(13)20-2)216-142(245)112(80-92-44-28-25-29-45-92)211-140(243)109(77-82(8)9)209-139(242)108(76-81(6)7)208-134(237)106(58-62-114(160)220)203-133(236)105(57-61-113(159)219)204-138(241)110(78-83(10)11)212-146(249)119(86(14)21-3)215-137(240)103(56-41-75-191-157(180)181)206-145(248)120(87(15)22-4)217-147(250)121(88(16)23-5)213-123(226)89(17)192-124(227)104(193-90(18)218)59-63-115(221)222/h24-29,42-45,81-89,93-112,117-121H,19-23,30-41,46-80,158H2,1-18H3,(H2,159,219)(H2,160,220)(H2,161,225)(H,192,227)(H,193,218)(H,194,228)(H,195,230)(H,196,229)(H,197,232)(H,198,231)(H,199,234)(H,200,233)(H,201,235)(H,202,244)(H,203,236)(H,204,241)(H,205,246)(H,206,248)(H,207,247)(H,208,237)(H,209,242)(H,210,238)(H,211,243)(H,212,249)(H,213,226)(H,214,239)(H,215,240)(H,216,245)(H,217,250)(H,221,222)(H,223,224)(H4,162,163,182)(H4,164,165,183)(H4,166,167,184)(H4,168,169,185)(H4,170,171,186)(H4,172,173,187)(H4,174,175,188)(H4,176,177,189)(H4,178,179,190)(H4,180,181,191)/t84-,85-,86-,87-,88-,89-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,117-,118-,119-,120-,121-/m0/s1
PDB

UniProtKB/TrEMBL

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n/an/a 50n/an/an/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli after 60 mins

Bioorg Med Chem 18: 6771-5 (2010)


Article DOI: 10.1016/j.bmc.2010.07.050
BindingDB Entry DOI: 10.7270/Q23N2661
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50482698
PNG
(CHEMBL1241173)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(C)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O |r|
Show InChI InChI=1S/C149H262N60O28/c1-19-80(12)111(135(233)184-75-110(213)187-91(45-31-59-175-141(155)156)118(216)189-93(47-33-61-177-143(159)160)120(218)191-95(49-35-63-179-145(163)164)122(220)193-97(51-37-65-181-147(167)168)124(222)194-96(50-36-64-180-146(165)166)123(221)192-94(48-34-62-178-144(161)162)121(219)190-92(46-32-60-176-142(157)158)119(217)188-90(116(152)214)44-30-58-174-140(153)154)206-127(225)98(52-38-66-182-148(169)170)195-132(230)105(71-87-40-26-24-27-41-87)201-133(231)107(73-89-74-173-76-185-89)204-138(236)113(82(14)21-3)208-134(232)106(72-88-42-28-25-29-43-88)202-131(229)103(69-78(8)9)200-130(228)102(68-77(6)7)199-126(224)101(55-57-109(151)212)196-125(223)100(54-56-108(150)211)197-129(227)104(70-79(10)11)203-137(235)112(81(13)20-2)207-128(226)99(53-39-67-183-149(171)172)198-136(234)114(83(15)22-4)209-139(237)115(84(16)23-5)205-117(215)85(17)186-86(18)210/h24-29,40-43,74,76-85,90-107,111-115H,19-23,30-39,44-73,75H2,1-18H3,(H2,150,211)(H2,151,212)(H2,152,214)(H,173,185)(H,184,233)(H,186,210)(H,187,213)(H,188,217)(H,189,216)(H,190,219)(H,191,218)(H,192,221)(H,193,220)(H,194,222)(H,195,230)(H,196,223)(H,197,227)(H,198,234)(H,199,224)(H,200,228)(H,201,231)(H,202,229)(H,203,235)(H,204,236)(H,205,215)(H,206,225)(H,207,226)(H,208,232)(H,209,237)(H4,153,154,174)(H4,155,156,175)(H4,157,158,176)(H4,159,160,177)(H4,161,162,178)(H4,163,164,179)(H4,165,166,180)(H4,167,168,181)(H4,169,170,182)(H4,171,172,183)/t80-,81-,82-,83-,84-,85-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,111-,112-,113-,114-,115-/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 50n/an/an/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli after 60 mins

Bioorg Med Chem 18: 6771-5 (2010)


Article DOI: 10.1016/j.bmc.2010.07.050
BindingDB Entry DOI: 10.7270/Q23N2661
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50482710
PNG
(CHEMBL1241189)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O |r|
Show InChI InChI=1S/C119H205N49O23/c1-13-65(9)91(167-94(174)67(11)150-104(184)85(56-69-29-17-15-18-30-69)164-108(188)87(58-71-59-139-61-149-71)166-111(191)92(66(10)14-2)168-109(189)86(57-70-31-19-16-20-32-70)165-107(187)84(55-64(7)8)163-106(186)83(54-63(5)6)162-103(183)81(42-44-89(121)171)160-102(182)80(41-43-88(120)170)161-105(185)82(53-62(3)4)151-68(12)169)110(190)148-60-90(172)152-73(34-22-46-141-113(125)126)95(175)154-75(36-24-48-143-115(129)130)97(177)156-77(38-26-50-145-117(133)134)99(179)158-79(40-28-52-147-119(137)138)101(181)159-78(39-27-51-146-118(135)136)100(180)157-76(37-25-49-144-116(131)132)98(178)155-74(35-23-47-142-114(127)128)96(176)153-72(93(122)173)33-21-45-140-112(123)124/h15-20,29-32,59,61-67,72-87,91-92H,13-14,21-28,33-58,60H2,1-12H3,(H2,120,170)(H2,121,171)(H2,122,173)(H,139,149)(H,148,190)(H,150,184)(H,151,169)(H,152,172)(H,153,176)(H,154,175)(H,155,178)(H,156,177)(H,157,180)(H,158,179)(H,159,181)(H,160,182)(H,161,185)(H,162,183)(H,163,186)(H,164,188)(H,165,187)(H,166,191)(H,167,174)(H,168,189)(H4,123,124,140)(H4,125,126,141)(H4,127,128,142)(H4,129,130,143)(H4,131,132,144)(H4,133,134,145)(H4,135,136,146)(H4,137,138,147)/t65-,66-,67-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,91-,92-/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 50n/an/an/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli after 60 mins

Bioorg Med Chem 18: 6771-5 (2010)


Article DOI: 10.1016/j.bmc.2010.07.050
BindingDB Entry DOI: 10.7270/Q23N2661
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50482701
PNG
(CHEMBL1241179)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(C)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O |r|
Show InChI InChI=1S/C150H268N62O33/c1-17-78(10)111(136(241)186-74-108(216)190-88(41-28-60-177-142(157)158)119(224)192-91(43-30-62-179-144(161)162)122(227)194-93(45-32-64-181-146(165)166)124(229)196-95(47-34-66-183-148(169)170)126(231)197-94(46-33-65-182-147(167)168)125(230)195-92(44-31-63-180-145(163)164)123(228)193-90(42-29-61-178-143(159)160)120(225)191-87(116(154)221)40-27-59-176-141(155)156)209-130(235)96(48-35-67-184-149(171)172)198-121(226)89(39-25-26-58-151)199-134(239)105(72-86-73-175-75-187-86)207-139(244)113(80(12)19-3)211-135(240)104(71-85-37-23-22-24-38-85)205-129(234)101(53-57-110(219)220)202-132(237)102(69-76(6)7)204-128(233)100(51-55-107(153)215)200-127(232)99(50-54-106(152)214)201-133(238)103(70-77(8)9)206-138(243)112(79(11)18-2)210-131(236)97(49-36-68-185-150(173)174)203-137(242)114(81(13)20-4)212-140(245)115(82(14)21-5)208-117(222)83(15)188-118(223)98(189-84(16)213)52-56-109(217)218/h22-24,37-38,73,75-83,87-105,111-115H,17-21,25-36,39-72,74,151H2,1-16H3,(H2,152,214)(H2,153,215)(H2,154,221)(H,175,187)(H,186,241)(H,188,223)(H,189,213)(H,190,216)(H,191,225)(H,192,224)(H,193,228)(H,194,227)(H,195,230)(H,196,229)(H,197,231)(H,198,226)(H,199,239)(H,200,232)(H,201,238)(H,202,237)(H,203,242)(H,204,233)(H,205,234)(H,206,243)(H,207,244)(H,208,222)(H,209,235)(H,210,236)(H,211,240)(H,212,245)(H,217,218)(H,219,220)(H4,155,156,176)(H4,157,158,177)(H4,159,160,178)(H4,161,162,179)(H4,163,164,180)(H4,165,166,181)(H4,167,168,182)(H4,169,170,183)(H4,171,172,184)(H4,173,174,185)/t78-,79-,80-,81-,82-,83-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,111-,112-,113-,114-,115-/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 60n/an/an/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli after 60 mins

Bioorg Med Chem 18: 6771-5 (2010)


Article DOI: 10.1016/j.bmc.2010.07.050
BindingDB Entry DOI: 10.7270/Q23N2661
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50482704
PNG
(CHEMBL1241184)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O |r|
Show InChI InChI=1S/C119H206N52O23/c1-11-64(7)90(109(193)151-60-89(175)155-72(33-20-46-143-112(125)126)94(178)157-74(35-22-48-145-114(129)130)96(180)159-76(37-24-50-147-116(133)134)98(182)161-78(39-26-52-149-118(137)138)100(184)162-77(38-25-51-148-117(135)136)99(183)160-75(36-23-49-146-115(131)132)97(181)158-73(34-21-47-144-113(127)128)95(179)156-71(92(122)176)32-19-45-142-111(123)124)170-103(187)79(40-27-53-150-119(139)140)163-106(190)84(56-68-28-15-13-16-29-68)168-107(191)86(58-70-59-141-61-152-70)169-110(194)91(65(8)12-2)171-108(192)85(57-69-30-17-14-18-31-69)166-93(177)66(9)153-104(188)83(55-63(5)6)167-102(186)81(42-44-88(121)174)164-101(185)80(41-43-87(120)173)165-105(189)82(54-62(3)4)154-67(10)172/h13-18,28-31,59,61-66,71-86,90-91H,11-12,19-27,32-58,60H2,1-10H3,(H2,120,173)(H2,121,174)(H2,122,176)(H,141,152)(H,151,193)(H,153,188)(H,154,172)(H,155,175)(H,156,179)(H,157,178)(H,158,181)(H,159,180)(H,160,183)(H,161,182)(H,162,184)(H,163,190)(H,164,185)(H,165,189)(H,166,177)(H,167,186)(H,168,191)(H,169,194)(H,170,187)(H,171,192)(H4,123,124,142)(H4,125,126,143)(H4,127,128,144)(H4,129,130,145)(H4,131,132,146)(H4,133,134,147)(H4,135,136,148)(H4,137,138,149)(H4,139,140,150)/t64-,65-,66-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,90-,91-/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 60n/an/an/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli after 60 mins

Bioorg Med Chem 18: 6771-5 (2010)


Article DOI: 10.1016/j.bmc.2010.07.050
BindingDB Entry DOI: 10.7270/Q23N2661
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50482161
PNG
(CHEMBL1082256)
Show SMILES [H][C@](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)CC)([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O |r|
Show InChI InChI=1S/C122H212N52O23/c1-12-67(9)93(112(196)154-62-92(178)157-74(34-21-47-146-115(128)129)96(180)159-76(36-23-49-148-117(132)133)98(182)161-78(38-25-51-150-119(136)137)100(184)163-80(40-27-53-152-121(140)141)102(186)164-79(39-26-52-151-120(138)139)101(185)162-77(37-24-50-149-118(134)135)99(183)160-75(35-22-48-147-116(130)131)97(181)158-73(95(125)179)33-20-46-145-114(126)127)173-105(189)81(41-28-54-153-122(142)143)165-109(193)87(58-70-29-16-14-17-30-70)170-110(194)89(60-72-61-144-63-155-72)172-113(197)94(68(10)13-2)174-111(195)88(59-71-31-18-15-19-32-71)171-108(192)86(57-66(7)8)169-107(191)85(56-65(5)6)168-104(188)83(43-45-91(124)177)166-103(187)82(42-44-90(123)176)167-106(190)84(55-64(3)4)156-69(11)175/h14-19,29-32,61,63-68,73-89,93-94H,12-13,20-28,33-60,62H2,1-11H3,(H2,123,176)(H2,124,177)(H2,125,179)(H,144,155)(H,154,196)(H,156,175)(H,157,178)(H,158,181)(H,159,180)(H,160,183)(H,161,182)(H,162,185)(H,163,184)(H,164,186)(H,165,193)(H,166,187)(H,167,190)(H,168,188)(H,169,191)(H,170,194)(H,171,192)(H,172,197)(H,173,189)(H,174,195)(H4,126,127,145)(H4,128,129,146)(H4,130,131,147)(H4,132,133,148)(H4,134,135,149)(H4,136,137,150)(H4,138,139,151)(H4,140,141,152)(H4,142,143,153)/t67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,93-,94-/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 60n/an/an/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli after 60 mins

Bioorg Med Chem 18: 6771-5 (2010)


Article DOI: 10.1016/j.bmc.2010.07.050
BindingDB Entry DOI: 10.7270/Q23N2661
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50482720
PNG
(CHEMBL1241183)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O |r|
Show InChI InChI=1S/C120H209N51O22/c1-13-66(9)91(110(192)151-61-90(174)155-74(35-22-46-143-113(125)126)96(178)157-76(37-24-48-145-115(129)130)98(180)159-78(39-26-50-147-117(133)134)100(182)161-80(41-28-52-149-119(137)138)102(184)162-79(40-27-51-148-118(135)136)101(183)160-77(38-25-49-146-116(131)132)99(181)158-75(36-23-47-144-114(127)128)97(179)156-73(93(122)175)34-21-45-142-112(123)124)170-103(185)81(42-29-53-150-120(139)140)163-107(189)86(57-70-30-17-15-18-31-70)167-108(190)88(59-72-60-141-62-152-72)169-111(193)92(67(10)14-2)171-109(191)87(58-71-32-19-16-20-33-71)168-106(188)85(56-65(7)8)166-105(187)84(55-64(5)6)165-94(176)68(11)153-95(177)82(43-44-89(121)173)164-104(186)83(54-63(3)4)154-69(12)172/h15-20,30-33,60,62-68,73-88,91-92H,13-14,21-29,34-59,61H2,1-12H3,(H2,121,173)(H2,122,175)(H,141,152)(H,151,192)(H,153,177)(H,154,172)(H,155,174)(H,156,179)(H,157,178)(H,158,181)(H,159,180)(H,160,183)(H,161,182)(H,162,184)(H,163,189)(H,164,186)(H,165,176)(H,166,187)(H,167,190)(H,168,188)(H,169,193)(H,170,185)(H,171,191)(H4,123,124,142)(H4,125,126,143)(H4,127,128,144)(H4,129,130,145)(H4,131,132,146)(H4,133,134,147)(H4,135,136,148)(H4,137,138,149)(H4,139,140,150)/t66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,91-,92-/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 60n/an/an/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli after 60 mins

Bioorg Med Chem 18: 6771-5 (2010)


Article DOI: 10.1016/j.bmc.2010.07.050
BindingDB Entry DOI: 10.7270/Q23N2661
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50482709
PNG
(CHEMBL1241187)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O |r|
Show InChI InChI=1S/C119H210N50O23/c1-13-65(9)90(168-103(185)79(42-29-55-149-119(139)140)161-107(189)85(59-69-30-17-15-18-31-69)164-93(175)67(11)151-110(192)91(66(10)14-2)169-108(190)86(60-70-32-19-16-20-33-70)167-106(188)84(58-64(7)8)166-105(187)83(57-63(5)6)165-102(184)81(44-46-88(121)172)162-101(183)80(43-45-87(120)171)163-104(186)82(56-62(3)4)152-68(12)170)109(191)150-61-89(173)153-72(35-22-48-142-112(125)126)94(176)155-74(37-24-50-144-114(129)130)96(178)157-76(39-26-52-146-116(133)134)98(180)159-78(41-28-54-148-118(137)138)100(182)160-77(40-27-53-147-117(135)136)99(181)158-75(38-25-51-145-115(131)132)97(179)156-73(36-23-49-143-113(127)128)95(177)154-71(92(122)174)34-21-47-141-111(123)124/h15-20,30-33,62-67,71-86,90-91H,13-14,21-29,34-61H2,1-12H3,(H2,120,171)(H2,121,172)(H2,122,174)(H,150,191)(H,151,192)(H,152,170)(H,153,173)(H,154,177)(H,155,176)(H,156,179)(H,157,178)(H,158,181)(H,159,180)(H,160,182)(H,161,189)(H,162,183)(H,163,186)(H,164,175)(H,165,184)(H,166,187)(H,167,188)(H,168,185)(H,169,190)(H4,123,124,141)(H4,125,126,142)(H4,127,128,143)(H4,129,130,144)(H4,131,132,145)(H4,133,134,146)(H4,135,136,147)(H4,137,138,148)(H4,139,140,149)/t65-,66-,67-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,90-,91-/m0/s1
PDB

UniProtKB/TrEMBL

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n/an/a 60n/an/an/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli after 60 mins

Bioorg Med Chem 18: 6771-5 (2010)


Article DOI: 10.1016/j.bmc.2010.07.050
BindingDB Entry DOI: 10.7270/Q23N2661
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50482703
PNG
(CHEMBL1241182)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O |r|
Show InChI InChI=1S/C120H209N51O22/c1-13-66(9)91(110(192)151-61-90(174)155-74(35-22-46-143-113(125)126)95(177)158-76(37-24-48-145-115(129)130)97(179)160-78(39-26-50-147-117(133)134)99(181)162-80(41-28-52-149-119(137)138)101(183)163-79(40-27-51-148-118(135)136)100(182)161-77(38-25-49-146-116(131)132)98(180)159-75(36-23-47-144-114(127)128)96(178)156-73(93(122)175)34-21-45-142-112(123)124)170-103(185)81(42-29-53-150-120(139)140)164-107(189)86(57-70-30-17-15-18-31-70)167-108(190)88(59-72-60-141-62-152-72)169-111(193)92(67(10)14-2)171-109(191)87(58-71-32-19-16-20-33-71)168-106(188)85(56-65(7)8)166-105(187)84(55-64(5)6)165-102(184)82(43-44-89(121)173)157-94(176)68(11)153-104(186)83(54-63(3)4)154-69(12)172/h15-20,30-33,60,62-68,73-88,91-92H,13-14,21-29,34-59,61H2,1-12H3,(H2,121,173)(H2,122,175)(H,141,152)(H,151,192)(H,153,186)(H,154,172)(H,155,174)(H,156,178)(H,157,176)(H,158,177)(H,159,180)(H,160,179)(H,161,182)(H,162,181)(H,163,183)(H,164,189)(H,165,184)(H,166,187)(H,167,190)(H,168,188)(H,169,193)(H,170,185)(H,171,191)(H4,123,124,142)(H4,125,126,143)(H4,127,128,144)(H4,129,130,145)(H4,131,132,146)(H4,133,134,147)(H4,135,136,148)(H4,137,138,149)(H4,139,140,150)/t66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,91-,92-/m0/s1
PDB

UniProtKB/TrEMBL

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UniChem
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n/an/a 60n/an/an/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli after 60 mins

Bioorg Med Chem 18: 6771-5 (2010)


Article DOI: 10.1016/j.bmc.2010.07.050
BindingDB Entry DOI: 10.7270/Q23N2661
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50175773
PNG
(1-(4-amino-2,6-diisopropylphenyl)-3-(1-butyl-4-(3-...)
Show SMILES CCCCn1c2ncccc2c(-c2cccc(OCCCCO)c2)c(NC(=O)Nc2c(cc(N)cc2C(C)C)C(C)C)c1=O
Show InChI InChI=1S/C35H45N5O4/c1-6-7-16-40-33-27(14-11-15-37-33)30(24-12-10-13-26(19-24)44-18-9-8-17-41)32(34(40)42)39-35(43)38-31-28(22(2)3)20-25(36)21-29(31)23(4)5/h10-15,19-23,41H,6-9,16-18,36H2,1-5H3,(H2,38,39,43)
PDB

KEGG

UniProtKB/SwissProt

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UniChem

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n/an/a 61n/an/an/an/an/an/a



Sumitomo Pharmaceuticals Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against ACAT in rat macrophages

Bioorg Med Chem Lett 16: 44-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.056
BindingDB Entry DOI: 10.7270/Q2PG1SH8
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50482719
PNG
(CHEMBL1241176)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(C)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O |r|
Show InChI InChI=1S/C154H269N61O32/c1-17-83(11)116(141(244)189-78-113(218)193-93(45-30-62-180-146(160)161)123(226)195-96(47-32-64-182-148(164)165)125(228)197-98(49-34-66-184-150(168)169)127(230)199-100(51-36-68-186-152(172)173)129(232)200-99(50-35-67-185-151(170)171)128(231)198-97(48-33-65-183-149(166)167)126(229)196-95(46-31-63-181-147(162)163)124(227)194-92(120(157)223)44-29-61-179-145(158)159)213-133(236)101(52-37-69-187-153(174)175)202-139(242)110(75-90-41-25-22-26-42-90)209-140(243)111(76-91-77-178-79-190-91)210-130(233)94(43-27-28-60-155)201-138(241)109(74-89-39-23-21-24-40-89)208-137(240)107(72-81(7)8)207-136(239)106(71-80(5)6)206-132(235)105(56-59-115(221)222)203-131(234)104(54-57-112(156)217)204-135(238)108(73-82(9)10)211-143(246)117(84(12)18-2)214-134(237)102(53-38-70-188-154(176)177)205-142(245)118(85(13)19-3)215-144(247)119(86(14)20-4)212-121(224)87(15)191-122(225)103(192-88(16)216)55-58-114(219)220/h21-26,39-42,77,79-87,92-111,116-119H,17-20,27-38,43-76,78,155H2,1-16H3,(H2,156,217)(H2,157,223)(H,178,190)(H,189,244)(H,191,225)(H,192,216)(H,193,218)(H,194,227)(H,195,226)(H,196,229)(H,197,228)(H,198,231)(H,199,230)(H,200,232)(H,201,241)(H,202,242)(H,203,234)(H,204,238)(H,205,245)(H,206,235)(H,207,239)(H,208,240)(H,209,243)(H,210,233)(H,211,246)(H,212,224)(H,213,236)(H,214,237)(H,215,247)(H,219,220)(H,221,222)(H4,158,159,179)(H4,160,161,180)(H4,162,163,181)(H4,164,165,182)(H4,166,167,183)(H4,168,169,184)(H4,170,171,185)(H4,172,173,186)(H4,174,175,187)(H4,176,177,188)/t83-,84-,85-,86-,87-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,116-,117-,118-,119-/m0/s1
PDB

UniProtKB/TrEMBL

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UniChem
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n/an/a 65n/an/an/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli after 60 mins

Bioorg Med Chem 18: 6771-5 (2010)


Article DOI: 10.1016/j.bmc.2010.07.050
BindingDB Entry DOI: 10.7270/Q23N2661
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50482713
PNG
(CHEMBL1241172)
Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O |r|
Show InChI InChI=1S/C146H257N59O27/c1-18-79(12)109(132(228)181-74-108(209)184-89(44-30-58-172-138(152)153)115(211)186-91(46-32-60-174-140(156)157)117(213)188-93(48-34-62-176-142(160)161)119(215)190-95(50-36-64-178-144(164)165)121(217)191-94(49-35-63-177-143(162)163)120(216)189-92(47-33-61-175-141(158)159)118(214)187-90(45-31-59-173-139(154)155)116(212)185-88(114(149)210)43-29-57-171-137(150)151)202-124(220)96(51-37-65-179-145(166)167)192-129(225)103(70-85-39-25-23-26-40-85)198-130(226)105(72-87-73-170-75-182-87)201-135(231)112(82(15)21-4)204-131(227)104(71-86-41-27-24-28-42-86)199-128(224)101(68-77(8)9)197-127(223)100(67-76(6)7)196-123(219)99(54-56-107(148)208)193-122(218)98(53-55-106(147)207)194-126(222)102(69-78(10)11)200-134(230)111(81(14)20-3)203-125(221)97(52-38-66-180-146(168)169)195-133(229)113(83(16)22-5)205-136(232)110(80(13)19-2)183-84(17)206/h23-28,39-42,73,75-83,88-105,109-113H,18-22,29-38,43-72,74H2,1-17H3,(H2,147,207)(H2,148,208)(H2,149,210)(H,170,182)(H,181,228)(H,183,206)(H,184,209)(H,185,212)(H,186,211)(H,187,214)(H,188,213)(H,189,216)(H,190,215)(H,191,217)(H,192,225)(H,193,218)(H,194,222)(H,195,229)(H,196,219)(H,197,223)(H,198,226)(H,199,224)(H,200,230)(H,201,231)(H,202,220)(H,203,221)(H,204,227)(H,205,232)(H4,150,151,171)(H4,152,153,172)(H4,154,155,173)(H4,156,157,174)(H4,158,159,175)(H4,160,161,176)(H4,162,163,177)(H4,164,165,178)(H4,166,167,179)(H4,168,169,180)/t79-,80-,81-,82-,83-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,109-,110-,111-,112-,113-/m0/s1
PDB

UniProtKB/TrEMBL

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n/an/a 70n/an/an/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli after 60 mins

Bioorg Med Chem 18: 6771-5 (2010)


Article DOI: 10.1016/j.bmc.2010.07.050
BindingDB Entry DOI: 10.7270/Q23N2661
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50482712
PNG
(CHEMBL1241169)
Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O |r|
Show InChI InChI=1S/C128H223N53O24/c1-14-70(10)97(117(203)160-65-96(185)163-78(37-24-50-152-121(134)135)101(187)165-80(39-26-52-154-123(138)139)103(189)167-82(41-28-54-156-125(142)143)105(191)169-84(43-30-56-158-127(146)147)107(193)170-83(42-29-55-157-126(144)145)106(192)168-81(40-27-53-155-124(140)141)104(190)166-79(38-25-51-153-122(136)137)102(188)164-77(100(131)186)36-23-49-151-120(132)133)180-110(196)85(44-31-57-159-128(148)149)171-114(200)91(61-74-32-19-17-20-33-74)176-115(201)93(63-76-64-150-66-161-76)179-119(205)99(72(12)16-3)181-116(202)92(62-75-34-21-18-22-35-75)177-113(199)89(59-68(6)7)175-112(198)88(58-67(4)5)174-109(195)87(46-48-95(130)184)172-108(194)86(45-47-94(129)183)173-111(197)90(60-69(8)9)178-118(204)98(71(11)15-2)162-73(13)182/h17-22,32-35,64,66-72,77-93,97-99H,14-16,23-31,36-63,65H2,1-13H3,(H2,129,183)(H2,130,184)(H2,131,186)(H,150,161)(H,160,203)(H,162,182)(H,163,185)(H,164,188)(H,165,187)(H,166,190)(H,167,189)(H,168,192)(H,169,191)(H,170,193)(H,171,200)(H,172,194)(H,173,197)(H,174,195)(H,175,198)(H,176,201)(H,177,199)(H,178,204)(H,179,205)(H,180,196)(H,181,202)(H4,132,133,151)(H4,134,135,152)(H4,136,137,153)(H4,138,139,154)(H4,140,141,155)(H4,142,143,156)(H4,144,145,157)(H4,146,147,158)(H4,148,149,159)/t70-,71-,72-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,97-,98-,99-/m0/s1
PDB

UniProtKB/TrEMBL

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UniChem
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n/an/a 70n/an/an/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli after 60 mins

Bioorg Med Chem 18: 6771-5 (2010)


Article DOI: 10.1016/j.bmc.2010.07.050
BindingDB Entry DOI: 10.7270/Q23N2661
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50482716
PNG
(CHEMBL1240540)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O |r|
Show InChI InChI=1S/C119H206N52O23/c1-11-64(7)90(109(193)151-60-89(175)155-72(33-20-46-143-112(125)126)95(179)157-74(35-22-48-145-114(129)130)97(181)159-76(37-24-50-147-116(133)134)99(183)161-78(39-26-52-149-118(137)138)101(185)162-77(38-25-51-148-117(135)136)100(184)160-75(36-23-49-146-115(131)132)98(182)158-73(34-21-47-144-113(127)128)96(180)156-71(92(122)176)32-19-45-142-111(123)124)170-103(187)79(40-27-53-150-119(139)140)163-106(190)84(56-68-28-15-13-16-29-68)167-107(191)86(58-70-59-141-61-152-70)169-110(194)91(65(8)12-2)171-108(192)85(57-69-30-17-14-18-31-69)168-105(189)83(55-63(5)6)166-93(177)66(9)153-94(178)80(41-43-87(120)173)164-102(186)81(42-44-88(121)174)165-104(188)82(54-62(3)4)154-67(10)172/h13-18,28-31,59,61-66,71-86,90-91H,11-12,19-27,32-58,60H2,1-10H3,(H2,120,173)(H2,121,174)(H2,122,176)(H,141,152)(H,151,193)(H,153,178)(H,154,172)(H,155,175)(H,156,180)(H,157,179)(H,158,182)(H,159,181)(H,160,184)(H,161,183)(H,162,185)(H,163,190)(H,164,186)(H,165,188)(H,166,177)(H,167,191)(H,168,189)(H,169,194)(H,170,187)(H,171,192)(H4,123,124,142)(H4,125,126,143)(H4,127,128,144)(H4,129,130,145)(H4,131,132,146)(H4,133,134,147)(H4,135,136,148)(H4,137,138,149)(H4,139,140,150)/t64-,65-,66-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,90-,91-/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 70n/an/an/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli after 60 mins

Bioorg Med Chem 18: 6771-5 (2010)


Article DOI: 10.1016/j.bmc.2010.07.050
BindingDB Entry DOI: 10.7270/Q23N2661
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)		BDBM50482717
PNG
(CHEMBL1241180)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(C)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O |r|
Show InChI InChI=1S/C159H281N61O35/c1-16-86(11)120(146(252)209-95(45-27-29-67-161)126(232)199-97(48-32-70-187-152(169)170)128(234)201-99(50-34-72-189-154(173)174)130(236)203-101(52-36-74-191-156(177)178)132(238)204-102(53-37-75-192-157(179)180)131(237)202-100(51-35-73-190-155(175)176)129(235)200-98(49-33-71-188-153(171)172)127(233)198-96(47-31-69-186-151(167)168)125(231)196-93(124(164)230)46-30-68-185-150(165)166)217-139(245)104(55-39-77-194-159(183)184)205-144(250)113(81-91-40-22-20-23-41-91)215-138(244)108(59-64-118(226)227)211-147(253)121(87(12)17-2)219-145(251)114(82-92-42-24-21-25-43-92)216-143(249)112(80-85(9)10)214-142(248)111(79-84(7)8)213-137(243)107(57-62-116(163)223)206-136(242)106(56-61-115(162)222)208-141(247)110(78-83(5)6)212-134(240)94(44-26-28-66-160)197-133(239)103(54-38-76-193-158(181)182)210-148(254)122(88(13)18-3)220-149(255)123(89(14)19-4)218-140(246)109(60-65-119(228)229)207-135(241)105(195-90(15)221)58-63-117(224)225/h20-25,40-43,83-89,93-114,120-123H,16-19,26-39,44-82,160-161H2,1-15H3,(H2,162,222)(H2,163,223)(H2,164,230)(H,195,221)(H,196,231)(H,197,239)(H,198,233)(H,199,232)(H,200,235)(H,201,234)(H,202,237)(H,203,236)(H,204,238)(H,205,250)(H,206,242)(H,207,241)(H,208,247)(H,209,252)(H,210,254)(H,211,253)(H,212,240)(H,213,243)(H,214,248)(H,215,244)(H,216,249)(H,217,245)(H,218,246)(H,219,251)(H,220,255)(H,224,225)(H,226,227)(H,228,229)(H4,165,166,185)(H4,167,168,186)(H4,169,170,187)(H4,171,172,188)(H4,173,174,189)(H4,175,176,190)(H4,177,178,191)(H4,179,180,192)(H4,181,182,193)(H4,183,184,194)/t86-,87-,88-,89-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,120-,121-,122-,123-/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 80n/an/an/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli after 60 mins

Bioorg Med Chem 18: 6771-5 (2010)


Article DOI: 10.1016/j.bmc.2010.07.050
BindingDB Entry DOI: 10.7270/Q23N2661
More data for this
Ligand-Target Pair
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