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Compile Data Set for Download or QSAR

Found 835 hits with Last Name = 'carella' and Initial = 'a'   
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
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50088301
PNG
((E)-N,N-dimethyl-N-(4-(2-p-tolyl-6,7-dihydro-5H-be...)
Show SMILES Cc1ccc(cc1)-c1ccc2CCCC(=Cc2c1)C(=O)Nc1ccc(C[N+](C)(C)C2CCOCC2)cc1 |c:15|
Show InChI InChI=1S/C33H38N2O2/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3/p+1
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 1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against specific binding of [125I]-MIP-1 alpha to human CCR5 receptor

Bioorg Med Chem Lett 11: 265-70 (2001)


BindingDB Entry DOI: 10.7270/Q2668CFZ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50141931
PNG
((R)-[(2S,3S)-3-[4-(5-Biphenyl-4-ylmethyl-2-ethyl-2...)
Show SMILES CCn1nc(Cc2ccc(cc2)-c2ccccc2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@H](C2CCCCC2)C(O)=O)CC1
Show InChI InChI=1S/C42H51FN4O2/c1-2-47-40(26-38(44-47)24-30-16-18-32(19-17-30)31-10-5-3-6-11-31)33-20-22-45(23-21-33)27-36-28-46(29-39(36)35-14-9-15-37(43)25-35)41(42(48)49)34-12-7-4-8-13-34/h3,5-6,9-11,14-19,25-26,33-34,36,39,41H,2,4,7-8,12-13,20-24,27-29H2,1H3,(H,48,49)/t36-,39+,41+/m0/s1
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 400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1

Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50141911
PNG
((R)-2-[(2S,3S)-3-{4-[5-(4-Cyano-benzyl)-2-ethyl-2H...)
Show SMILES CCn1nc(Cc2ccc(cc2)C#N)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@@H](C(O)=O)C(C)(C)C)CC1
Show InChI InChI=1S/C35H44FN5O2/c1-5-41-32(19-30(38-41)17-24-9-11-25(20-37)12-10-24)26-13-15-39(16-14-26)21-28-22-40(33(34(42)43)35(2,3)4)23-31(28)27-7-6-8-29(36)18-27/h6-12,18-19,26,28,31,33H,5,13-17,21-23H2,1-4H3,(H,42,43)/t28-,31+,33-/m0/s1
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 1.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1

Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50141908
PNG
((R)-2-[(2S,3S)-3-{4-[5-(4-tert-Butyl-benzyl)-2-eth...)
Show SMILES CCn1nc(Cc2ccc(cc2)C(C)(C)C)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@@H](C(O)=O)C(C)(C)C)CC1
Show InChI InChI=1S/C38H53FN4O2/c1-8-43-34(22-32(40-43)20-26-12-14-30(15-13-26)37(2,3)4)27-16-18-41(19-17-27)23-29-24-42(35(36(44)45)38(5,6)7)25-33(29)28-10-9-11-31(39)21-28/h9-15,21-22,27,29,33,35H,8,16-20,23-25H2,1-7H3,(H,44,45)/t29-,33+,35-/m0/s1
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 2.10E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1

Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50141905
PNG
((R)-2-[(2S,3S)-3-[4-(5-Biphenyl-4-ylmethyl-2-ethyl...)
Show SMILES CCn1nc(Cc2ccc(cc2)-c2ccccc2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@@H](C(O)=O)C(C)(C)C)CC1
Show InChI InChI=1S/C40H49FN4O2/c1-5-45-37(24-35(42-45)22-28-14-16-30(17-15-28)29-10-7-6-8-11-29)31-18-20-43(21-19-31)25-33-26-44(38(39(46)47)40(2,3)4)27-36(33)32-12-9-13-34(41)23-32/h6-17,23-24,31,33,36,38H,5,18-22,25-27H2,1-4H3,(H,46,47)/t33-,36+,38-/m0/s1
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 2.30E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1

Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50141978
PNG
((2R,4S)-2-[(2S,3S)-3-[4-(5-Biphenyl-4-ylmethyl-2-e...)
Show SMILES CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(cc3)-c3ccccc3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C40H49FN4O2/c1-4-28(3)39(40(46)47)44-26-34(37(27-44)33-12-9-13-35(41)23-33)25-43-20-18-32(19-21-43)38-24-36(42-45(38)5-2)22-29-14-16-31(17-15-29)30-10-7-6-8-11-30/h6-17,23-24,28,32,34,37,39H,4-5,18-22,25-27H2,1-3H3,(H,46,47)/t28-,34-,37+,39+/m0/s1
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 3.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1

Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50141935
PNG
((2R,4R)-2-[(2S,3S)-3-{4-[5-(4-Cyclobutoxy-benzyl)-...)
Show SMILES CC[C@@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(OC4CCC4)cc3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C38H51FN4O3/c1-4-26(3)37(38(44)45)42-24-30(35(25-42)29-8-6-9-31(39)21-29)23-41-18-16-28(17-19-41)36-22-32(40-43(36)5-2)20-27-12-14-34(15-13-27)46-33-10-7-11-33/h6,8-9,12-15,21-22,26,28,30,33,35,37H,4-5,7,10-11,16-20,23-25H2,1-3H3,(H,44,45)/t26-,30+,35-,37-/m1/s1
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 3.40E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1

Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50141951
PNG
((R)-2-[(2S,3S)-3-{4-[5-(4-Cyclobutoxy-benzyl)-2-et...)
Show SMILES CCn1nc(Cc2ccc(OC3CCC3)cc2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@@H](C(O)=O)C(C)(C)C)CC1
Show InChI InChI=1S/C38H51FN4O3/c1-5-43-35(22-31(40-43)20-26-12-14-33(15-13-26)46-32-10-7-11-32)27-16-18-41(19-17-27)23-29-24-42(36(37(44)45)38(2,3)4)25-34(29)28-8-6-9-30(39)21-28/h6,8-9,12-15,21-22,27,29,32,34,36H,5,7,10-11,16-20,23-25H2,1-4H3,(H,44,45)/t29-,34+,36-/m0/s1
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 3.50E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1

Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50141913
PNG
((2R,4S)-2-[(2S,3S)-3-(4-{2-Ethyl-5-[4-(2,2,2-trifl...)
Show SMILES CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(OCC(F)(F)F)cc3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C36H46F4N4O3/c1-4-24(3)34(35(45)46)43-21-28(32(22-43)27-7-6-8-29(37)18-27)20-42-15-13-26(14-16-42)33-19-30(41-44(33)5-2)17-25-9-11-31(12-10-25)47-23-36(38,39)40/h6-12,18-19,24,26,28,32,34H,4-5,13-17,20-23H2,1-3H3,(H,45,46)/t24-,28-,32+,34+/m0/s1
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 3.80E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1

Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50141941
PNG
((2R,4R)-2-[(2S,3S)-3-{4-[5-(4-tert-Butoxy-benzyl)-...)
Show SMILES CC[C@@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(OC(C)(C)C)cc3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C38H53FN4O3/c1-7-26(3)36(37(44)45)42-24-30(34(25-42)29-10-9-11-31(39)21-29)23-41-18-16-28(17-19-41)35-22-32(40-43(35)8-2)20-27-12-14-33(15-13-27)46-38(4,5)6/h9-15,21-22,26,28,30,34,36H,7-8,16-20,23-25H2,1-6H3,(H,44,45)/t26-,30+,34-,36-/m1/s1
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 5.60E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1

Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50141906
PNG
((2R,4S)-2-[(2S,3S)-3-{4-[5-(4-Cyclobutoxy-benzyl)-...)
Show SMILES CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(OC4CCC4)cc3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C38H51FN4O3/c1-4-26(3)37(38(44)45)42-24-30(35(25-42)29-8-6-9-31(39)21-29)23-41-18-16-28(17-19-41)36-22-32(40-43(36)5-2)20-27-12-14-34(15-13-27)46-33-10-7-11-33/h6,8-9,12-15,21-22,26,28,30,33,35,37H,4-5,7,10-11,16-20,23-25H2,1-3H3,(H,44,45)/t26-,30-,35+,37+/m0/s1
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 5.70E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1

Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50141973
PNG
(2-[3-{4-[2-Ethyl-5-(4-trifluoromethoxy-benzyl)-2H-...)
Show SMILES CCn1nc(Cc2ccc(OC(F)(F)F)cc2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@@H](C(O)=O)C(C)(C)C)CC1
Show InChI InChI=1S/C35H44F4N4O3/c1-5-43-31(19-28(40-43)17-23-9-11-29(12-10-23)46-35(37,38)39)24-13-15-41(16-14-24)20-26-21-42(32(33(44)45)34(2,3)4)22-30(26)25-7-6-8-27(36)18-25/h6-12,18-19,24,26,30,32H,5,13-17,20-22H2,1-4H3,(H,44,45)/t26-,30+,32-/m0/s1
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 6.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1

Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50141910
PNG
((2R,4S)-2-[(2S,3S)-3-{4-[2-Ethyl-5-(4-isopropyl-be...)
Show SMILES CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(cc3)C(C)C)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C37H51FN4O2/c1-6-26(5)36(37(43)44)41-23-31(34(24-41)30-9-8-10-32(38)20-30)22-40-17-15-29(16-18-40)35-21-33(39-42(35)7-2)19-27-11-13-28(14-12-27)25(3)4/h8-14,20-21,25-26,29,31,34,36H,6-7,15-19,22-24H2,1-5H3,(H,43,44)/t26-,31-,34+,36+/m0/s1
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 8.10E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1

Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50141979
PNG
((R)-2-[(2S,3S)-3-{4-[2-Ethyl-5-(4-isopropoxy-benzy...)
Show SMILES CCn1nc(Cc2ccc(OC(C)C)cc2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@@H](C(O)=O)C(C)(C)C)CC1
Show InChI InChI=1S/C37H51FN4O3/c1-7-42-34(21-31(39-42)19-26-11-13-32(14-12-26)45-25(2)3)27-15-17-40(18-16-27)22-29-23-41(35(36(43)44)37(4,5)6)24-33(29)28-9-8-10-30(38)20-28/h8-14,20-21,25,27,29,33,35H,7,15-19,22-24H2,1-6H3,(H,43,44)/t29-,33+,35-/m0/s1
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 9.60E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1

Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50141984
PNG
((2R,4S)-2-[(2S,3S)-3-{4-[5-(4-Cyano-benzyl)-2-ethy...)
Show SMILES CC[C@@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(cc3)C#N)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C35H44FN5O2/c1-4-24(3)34(35(42)43)40-22-29(32(23-40)28-7-6-8-30(36)18-28)21-39-15-13-27(14-16-39)33-19-31(38-41(33)5-2)17-25-9-11-26(20-37)12-10-25/h6-12,18-19,24,27,29,32,34H,4-5,13-17,21-23H2,1-3H3,(H,42,43)/t24-,29+,32-,34-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1

Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50141883
PNG
((R)-2-((3S,4S)-3-((4-(3-benzyl-1-ethyl-1H-pyrazol-...)
Show SMILES CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@H](C(C)C)C(O)=O)CC1 |r|
Show InChI InChI=1S/C33H43FN4O2/c1-4-38-31(19-29(35-38)17-24-9-6-5-7-10-24)25-13-15-36(16-14-25)20-27-21-37(32(23(2)3)33(39)40)22-30(27)26-11-8-12-28(34)18-26/h5-12,18-19,23,25,27,30,32H,4,13-17,20-22H2,1-3H3,(H,39,40)/t27-,30+,32+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1

Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50141972
PNG
((R)-2-[(2S,3S)-3-{4-[5-(3,4-Dimethoxy-benzyl)-2-et...)
Show SMILES CCn1nc(Cc2ccc(OC)c(OC)c2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@@H](C(O)=O)C(C)(C)C)CC1
Show InChI InChI=1S/C36H49FN4O4/c1-7-41-31(20-29(38-41)17-24-11-12-32(44-5)33(18-24)45-6)25-13-15-39(16-14-25)21-27-22-40(34(35(42)43)36(2,3)4)23-30(27)26-9-8-10-28(37)19-26/h8-12,18-20,25,27,30,34H,7,13-17,21-23H2,1-6H3,(H,42,43)/t27-,30+,34-/m0/s1
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 1.10E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1

Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50141874
PNG
((R)-2-((3S,4S)-3-((4-(3-benzyl-1-ethyl-1H-pyrazol-...)
Show SMILES CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@@H](C(O)=O)C(C)(C)C)CC1 |r|
Show InChI InChI=1S/C34H45FN4O2/c1-5-39-31(20-29(36-39)18-24-10-7-6-8-11-24)25-14-16-37(17-15-25)21-27-22-38(32(33(40)41)34(2,3)4)23-30(27)26-12-9-13-28(35)19-26/h6-13,19-20,25,27,30,32H,5,14-18,21-23H2,1-4H3,(H,40,41)/t27-,30+,32-/m0/s1
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 1.40E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1

Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50141945
PNG
((2R,4S)-2-[(2S,3S)-3-{4-[5-(4-Ethoxy-benzyl)-2-eth...)
Show SMILES CCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN(C[C@@H]4c4cccc(F)c4)[C@H]([C@@H](C)CC)C(O)=O)CC3)n(CC)n2)cc1
Show InChI InChI=1S/C36H49FN4O3/c1-5-25(4)35(36(42)43)40-23-29(33(24-40)28-9-8-10-30(37)20-28)22-39-17-15-27(16-18-39)34-21-31(38-41(34)6-2)19-26-11-13-32(14-12-26)44-7-3/h8-14,20-21,25,27,29,33,35H,5-7,15-19,22-24H2,1-4H3,(H,42,43)/t25-,29-,33+,35+/m0/s1
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 1.60E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1

Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50141914
PNG
((2R,4S)-2-[(2S,3S)-3-{4-[5-(3,4-Dimethoxy-benzyl)-...)
Show SMILES CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(OC)c(OC)c3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C36H49FN4O4/c1-6-24(3)35(36(42)43)40-22-28(31(23-40)27-9-8-10-29(37)19-27)21-39-15-13-26(14-16-39)32-20-30(38-41(32)7-2)17-25-11-12-33(44-4)34(18-25)45-5/h8-12,18-20,24,26,28,31,35H,6-7,13-17,21-23H2,1-5H3,(H,42,43)/t24-,28-,31+,35+/m0/s1
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 2.20E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1

Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50141875
PNG
((2R,3S)-2-[(2S,3S)-3-[4-(5-Benzyl-2-ethyl-2H-pyraz...)
Show SMILES CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccccc3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C34H45FN4O2/c1-4-24(3)33(34(40)41)38-22-28(31(23-38)27-12-9-13-29(35)19-27)21-37-16-14-26(15-17-37)32-20-30(36-39(32)5-2)18-25-10-7-6-8-11-25/h6-13,19-20,24,26,28,31,33H,4-5,14-18,21-23H2,1-3H3,(H,40,41)/t24-,28-,31+,33+/m0/s1
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 3.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1

Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50141887
PNG
((2R,4R)-2-[(2S,3S)-3-{4-[5-(3,4-Dimethoxy-benzyl)-...)
Show SMILES CC[C@@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(OC)c(OC)c3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C36H49FN4O4/c1-6-24(3)35(36(42)43)40-22-28(31(23-40)27-9-8-10-29(37)19-27)21-39-15-13-26(14-16-39)32-20-30(38-41(32)7-2)17-25-11-12-33(44-4)34(18-25)45-5/h8-12,18-20,24,26,28,31,35H,6-7,13-17,21-23H2,1-5H3,(H,42,43)/t24-,28+,31-,35-/m1/s1
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 3.70E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1

Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,Q496K]


(Human immunodeficiency virus type 1)		BDBM9091
PNG
((2S)-4-{2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]prop...)
Show SMILES CC(C)(N1CCN(C[C@@H](O)C[C@@H](Cc2cc3cnccc3s2)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)[C@@H](C1)C(=O)NCC(F)(F)F)c1ncc(o1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C41H44ClF3N6O6S/c1-40(2,39-47-19-34(57-39)24-7-9-27(42)10-8-24)51-14-13-50(31(21-51)38(55)48-23-41(43,44)45)20-28(52)15-25(16-29-17-26-18-46-12-11-35(26)58-29)37(54)49-36-30-5-3-4-6-33(30)56-22-32(36)53/h3-12,17-19,25,28,31-32,36,52-53H,13-16,20-23H2,1-2H3,(H,48,55)(H,49,54)/t25-,28-,31-,32+,36-/m0/s1
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n/an/a 0.0200n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...

Bioorg Med Chem Lett 15: 5311-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.072
BindingDB Entry DOI: 10.7270/Q26Q1VF8
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,Q496K]


(Human immunodeficiency virus type 1)		BDBM9097
PNG
((2S)-4-{2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]prop...)
Show SMILES CC(C)(N1CCN(C[C@@H](O)C[C@@H](Cc2cc3ccncc3o2)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)[C@@H](C1)C(=O)NCC(F)(F)F)c1ncc(o1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C41H44ClF3N6O7/c1-40(2,39-47-19-35(58-39)24-7-9-27(42)10-8-24)51-14-13-50(31(21-51)38(55)48-23-41(43,44)45)20-28(52)15-26(17-29-16-25-11-12-46-18-34(25)57-29)37(54)49-36-30-5-3-4-6-33(30)56-22-32(36)53/h3-12,16,18-19,26,28,31-32,36,52-53H,13-15,17,20-23H2,1-2H3,(H,48,55)(H,49,54)/t26-,28-,31-,32+,36-/m0/s1
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n/an/a 0.0200n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...

Bioorg Med Chem Lett 15: 5311-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.072
BindingDB Entry DOI: 10.7270/Q26Q1VF8
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,Q496K]


(Human immunodeficiency virus type 1)		BDBM9098
PNG
((2S)-4-{2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]prop...)
Show SMILES CC(C)(N1CCN(C[C@@H](O)C[C@@H](Cc2cc3ccncc3s2)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)[C@@H](C1)C(=O)NCC(F)(F)F)c1ncc(o1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C41H44ClF3N6O6S/c1-40(2,39-47-18-34(57-39)24-7-9-27(42)10-8-24)51-14-13-50(31(21-51)38(55)48-23-41(43,44)45)20-28(52)15-26(17-29-16-25-11-12-46-19-35(25)58-29)37(54)49-36-30-5-3-4-6-33(30)56-22-32(36)53/h3-12,16,18-19,26,28,31-32,36,52-53H,13-15,17,20-23H2,1-2H3,(H,48,55)(H,49,54)/t26-,28-,31-,32+,36-/m0/s1
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n/an/a<0.0200n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...

Bioorg Med Chem Lett 15: 5311-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.072
BindingDB Entry DOI: 10.7270/Q26Q1VF8
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,Q496K]


(Human immunodeficiency virus type 1)		BDBM9099
PNG
((2S)-4-{2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]prop...)
Show SMILES CC(C)(N1CCN(C[C@@H](O)C[C@@H](Cc2cc3c(Cl)cncc3s2)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)[C@@H](C1)C(=O)NCC(F)(F)F)c1ncc(o1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C41H43Cl2F3N6O6S/c1-40(2,39-48-17-34(58-39)23-7-9-25(42)10-8-23)52-12-11-51(31(20-52)38(56)49-22-41(44,45)46)19-26(53)13-24(14-27-15-29-30(43)16-47-18-35(29)59-27)37(55)50-36-28-5-3-4-6-33(28)57-21-32(36)54/h3-10,15-18,24,26,31-32,36,53-54H,11-14,19-22H2,1-2H3,(H,49,56)(H,50,55)/t24-,26-,31-,32+,36-/m0/s1
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n/an/a<0.0200n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...

Bioorg Med Chem Lett 15: 5311-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.072
BindingDB Entry DOI: 10.7270/Q26Q1VF8
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50127969
PNG
((R)-3-[(2R,4R)-2-Hydroxy-4-((3S,4S)-3-hydroxy-chro...)
Show SMILES Cc1cccc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12
Show InChI InChI=1S/C36H43N3O6S/c1-22-11-10-12-23(2)27(22)19-37-34(43)32-36(3,4)46-21-39(32)35(44)28(40)18-25(17-24-13-6-5-7-14-24)33(42)38-31-26-15-8-9-16-30(26)45-20-29(31)41/h5-16,25,28-29,31-32,40-41H,17-21H2,1-4H3,(H,37,43)(H,38,42)/t25-,28-,29-,31+,32-/m1/s1
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n/an/a 0.0300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV protease

Bioorg Med Chem Lett 13: 1821-4 (2003)


BindingDB Entry DOI: 10.7270/Q27S7N41
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,Q496K]


(Human immunodeficiency virus type 1)		BDBM9093
PNG
((2S)-4-{[5-(4-chlorophenyl)furan-2-yl]methyl}-1-[(...)
Show SMILES O[C@@H](C[C@@H](Cc1cc2cnccc2s1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccc(o2)-c2ccc(Cl)cc2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C40H41ClF3N5O6S/c41-27-7-5-24(6-8-27)34-10-9-29(55-34)20-48-13-14-49(32(21-48)39(53)46-23-40(42,43)44)19-28(50)15-25(16-30-17-26-18-45-12-11-36(26)56-30)38(52)47-37-31-3-1-2-4-35(31)54-22-33(37)51/h1-12,17-18,25,28,32-33,37,50-51H,13-16,19-23H2,(H,46,53)(H,47,52)/t25-,28-,32-,33+,37-/m0/s1
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n/an/a 0.0300n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...

Bioorg Med Chem Lett 15: 5311-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.072
BindingDB Entry DOI: 10.7270/Q26Q1VF8
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,Q496K]


(Human immunodeficiency virus type 1)		BDBM9102
PNG
((2S)-4-{2-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]pro...)
Show SMILES Cc1ccncc1-c1ccc(C[C@H](C[C@H](O)CN2CCN(C[C@H]2C(=O)NCC(F)(F)F)C(C)(C)c2ncc(s2)-c2ccc(Cl)cc2)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)o1 |r|
Show InChI InChI=1S/C44H48ClF3N6O6S/c1-26-14-15-49-20-33(26)37-13-12-31(60-37)19-28(40(57)52-39-32-6-4-5-7-36(32)59-24-35(39)56)18-30(55)22-53-16-17-54(23-34(53)41(58)51-25-44(46,47)48)43(2,3)42-50-21-38(61-42)27-8-10-29(45)11-9-27/h4-15,20-21,28,30,34-35,39,55-56H,16-19,22-25H2,1-3H3,(H,51,58)(H,52,57)/t28-,30-,34-,35+,39-/m0/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...

Bioorg Med Chem Lett 15: 5311-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.072
BindingDB Entry DOI: 10.7270/Q26Q1VF8
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,Q496K]


(Human immunodeficiency virus type 1)		BDBM9104
PNG
((2S)-4-{[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl...)
Show SMILES Cc1ccncc1-c1ccc(C[C@H](C[C@H](O)CN2CCN(Cc3ncc(o3)-c3ccc(Cl)cc3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)o1 |r|
Show InChI InChI=1S/C42H44ClF3N6O7/c1-25-12-13-47-18-32(25)36-11-10-30(58-36)17-27(40(55)50-39-31-4-2-3-5-35(31)57-23-34(39)54)16-29(53)20-52-15-14-51(21-33(52)41(56)49-24-42(44,45)46)22-38-48-19-37(59-38)26-6-8-28(43)9-7-26/h2-13,18-19,27,29,33-34,39,53-54H,14-17,20-24H2,1H3,(H,49,56)(H,50,55)/t27-,29-,33-,34+,39-/m0/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...

Bioorg Med Chem Lett 15: 5311-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.072
BindingDB Entry DOI: 10.7270/Q26Q1VF8
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50127974
PNG
((R)-3-[(2S,4R)-2-Hydroxy-4-((3S,4S)-3-hydroxy-chro...)
Show SMILES Cc1cccc(Cl)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12
Show InChI InChI=1S/C35H40ClN3O6S/c1-21-10-9-14-26(36)25(21)18-37-33(43)31-35(2,3)46-20-39(31)34(44)27(40)17-23(16-22-11-5-4-6-12-22)32(42)38-30-24-13-7-8-15-29(24)45-19-28(30)41/h4-15,23,27-28,30-31,40-41H,16-20H2,1-3H3,(H,37,43)(H,38,42)/t23-,27+,28-,30+,31-/m1/s1
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Curated by ChEMBL


Assay Description
Inhibition of wild type HIV protease

Bioorg Med Chem Lett 13: 1821-4 (2003)


BindingDB Entry DOI: 10.7270/Q27S7N41
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,Q496K]


(Human immunodeficiency virus type 1)		BDBM9092
PNG
((2S)-4-{2-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]pro...)
Show SMILES CC(C)(N1CCN(C[C@@H](O)C[C@@H](Cc2cc3cnccc3s2)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)[C@@H](C1)C(=O)NCC(F)(F)F)c1ncc(s1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C41H44ClF3N6O5S2/c1-40(2,39-47-19-35(58-39)24-7-9-27(42)10-8-24)51-14-13-50(31(21-51)38(55)48-23-41(43,44)45)20-28(52)15-25(16-29-17-26-18-46-12-11-34(26)57-29)37(54)49-36-30-5-3-4-6-33(30)56-22-32(36)53/h3-12,17-19,25,28,31-32,36,52-53H,13-16,20-23H2,1-2H3,(H,48,55)(H,49,54)/t25-,28-,31-,32+,36-/m0/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...

Bioorg Med Chem Lett 15: 5311-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.072
BindingDB Entry DOI: 10.7270/Q26Q1VF8
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,Q496K]


(Human immunodeficiency virus type 1)		BDBM9103
PNG
((2S)-4-{[5-(4-chlorophenyl)thiophen-2-yl]methyl}-1...)
Show SMILES Cc1ccncc1-c1ccc(C[C@H](C[C@H](O)CN2CCN(Cc3ccc(s3)-c3ccc(Cl)cc3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)o1 |r|
Show InChI InChI=1S/C43H45ClF3N5O6S/c1-26-14-15-48-20-34(26)38-12-10-31(58-38)19-28(41(55)50-40-33-4-2-3-5-37(33)57-24-36(40)54)18-30(53)21-52-17-16-51(23-35(52)42(56)49-25-43(45,46)47)22-32-11-13-39(59-32)27-6-8-29(44)9-7-27/h2-15,20,28,30,35-36,40,53-54H,16-19,21-25H2,1H3,(H,49,56)(H,50,55)/t28-,30-,35-,36+,40-/m0/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...

Bioorg Med Chem Lett 15: 5311-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.072
BindingDB Entry DOI: 10.7270/Q26Q1VF8
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50127970
PNG
(3-[(1R,4S)-2-Hydroxy-4-((1S,2R)-2-hydroxy-indan-1-...)
Show SMILES Cc1cccc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H43N3O5S/c1-22-11-10-12-23(2)28(22)20-37-34(43)32-36(3,4)45-21-39(32)35(44)30(41)19-26(17-24-13-6-5-7-14-24)33(42)38-31-27-16-9-8-15-25(27)18-29(31)40/h5-16,26,29-32,40-41H,17-21H2,1-4H3,(H,37,43)(H,38,42)/t26-,29-,30+,31+,32-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV protease of HIV V-18C mutant strain

Bioorg Med Chem Lett 13: 1821-4 (2003)


BindingDB Entry DOI: 10.7270/Q27S7N41
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50127976
PNG
((R)-3-[(2S,4R)-2-Hydroxy-4-((3S,4S)-3-hydroxy-chro...)
Show SMILES CC1(C)SCN([C@@H]1C(=O)NCc1c(Cl)cccc1Cl)C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12
Show InChI InChI=1S/C34H37Cl2N3O6S/c1-34(2)30(32(43)37-17-23-24(35)12-8-13-25(23)36)39(19-46-34)33(44)26(40)16-21(15-20-9-4-3-5-10-20)31(42)38-29-22-11-6-7-14-28(22)45-18-27(29)41/h3-14,21,26-27,29-30,40-41H,15-19H2,1-2H3,(H,37,43)(H,38,42)/t21-,26+,27-,29+,30-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV protease of HIV K-60C mutant strain

Bioorg Med Chem Lett 13: 1821-4 (2003)


BindingDB Entry DOI: 10.7270/Q27S7N41
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,Q496K]


(Human immunodeficiency virus type 1)		BDBM9094
PNG
((2S)-4-{[5-(4-chlorophenyl)thiophen-2-yl]methyl}-1...)
Show SMILES O[C@@H](C[C@@H](Cc1cc2cnccc2s1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccc(s2)-c2ccc(Cl)cc2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C40H41ClF3N5O5S2/c41-27-7-5-24(6-8-27)35-10-9-29(55-35)20-48-13-14-49(32(21-48)39(53)46-23-40(42,43)44)19-28(50)15-25(16-30-17-26-18-45-12-11-36(26)56-30)38(52)47-37-31-3-1-2-4-34(31)54-22-33(37)51/h1-12,17-18,25,28,32-33,37,50-51H,13-16,19-23H2,(H,46,53)(H,47,52)/t25-,28-,32-,33+,37-/m0/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...

Bioorg Med Chem Lett 15: 5311-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.072
BindingDB Entry DOI: 10.7270/Q26Q1VF8
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,Q496K]


(Human immunodeficiency virus type 1)		BDBM9096
PNG
((2S)-4-{[5-(4-chlorophenyl)furan-2-yl]methyl}-1-[(...)
Show SMILES O[C@@H](C[C@@H](Cc1cc2ccncc2o1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccc(o2)-c2ccc(Cl)cc2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C40H41ClF3N5O7/c41-27-7-5-24(6-8-27)34-10-9-29(55-34)20-48-13-14-49(32(21-48)39(53)46-23-40(42,43)44)19-28(50)15-26(17-30-16-25-11-12-45-18-36(25)56-30)38(52)47-37-31-3-1-2-4-35(31)54-22-33(37)51/h1-12,16,18,26,28,32-33,37,50-51H,13-15,17,19-23H2,(H,46,53)(H,47,52)/t26-,28-,32-,33+,37-/m0/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...

Bioorg Med Chem Lett 15: 5311-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.072
BindingDB Entry DOI: 10.7270/Q26Q1VF8
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50127977
PNG
((R)-3-[(2S,4R)-2-Hydroxy-4-((3S,4S)-3-hydroxy-chro...)
Show SMILES Cc1nsc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12
Show InChI InChI=1S/C33H40N4O6S2/c1-19-24(20(2)45-36-19)16-34-31(41)29-33(3,4)44-18-37(29)32(42)25(38)15-22(14-21-10-6-5-7-11-21)30(40)35-28-23-12-8-9-13-27(23)43-17-26(28)39/h5-13,22,25-26,28-29,38-39H,14-18H2,1-4H3,(H,34,41)(H,35,40)/t22-,25+,26-,28+,29-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV protease

Bioorg Med Chem Lett 13: 1821-4 (2003)


BindingDB Entry DOI: 10.7270/Q27S7N41
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50121838
PNG
((R)-3-cyclopropyl-2-((3S,4S)-3-((4-(3,3-difluoro-3...)
Show SMILES OC(=O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)[C@H](C1)c1cccc(F)c1 |r|
Show InChI InChI=1S/C31H38F4N2O2/c32-26-8-6-25(7-9-26)31(34,35)13-10-21-11-14-36(15-12-21)18-24-19-37(29(30(38)39)16-22-4-5-22)20-28(24)23-2-1-3-27(33)17-23/h1-3,6-9,17,21-22,24,28-29H,4-5,10-16,18-20H2,(H,38,39)/t24-,28+,29+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane

Bioorg Med Chem Lett 13: 119-23 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7382
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50127970
PNG
(3-[(1R,4S)-2-Hydroxy-4-((1S,2R)-2-hydroxy-indan-1-...)
Show SMILES Cc1cccc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H43N3O5S/c1-22-11-10-12-23(2)28(22)20-37-34(43)32-36(3,4)45-21-39(32)35(44)30(41)19-26(17-24-13-6-5-7-14-24)33(42)38-31-27-16-9-8-15-25(27)18-29(31)40/h5-16,26,29-32,40-41H,17-21H2,1-4H3,(H,37,43)(H,38,42)/t26-,29-,30+,31+,32-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV protease

Bioorg Med Chem Lett 13: 1821-4 (2003)


BindingDB Entry DOI: 10.7270/Q27S7N41
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50127970
PNG
(3-[(1R,4S)-2-Hydroxy-4-((1S,2R)-2-hydroxy-indan-1-...)
Show SMILES Cc1cccc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H43N3O5S/c1-22-11-10-12-23(2)28(22)20-37-34(43)32-36(3,4)45-21-39(32)35(44)30(41)19-26(17-24-13-6-5-7-14-24)33(42)38-31-27-16-9-8-15-25(27)18-29(31)40/h5-16,26,29-32,40-41H,17-21H2,1-4H3,(H,37,43)(H,38,42)/t26-,29-,30+,31+,32-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV protease of HIV K-60C mutant strain

Bioorg Med Chem Lett 13: 1821-4 (2003)


BindingDB Entry DOI: 10.7270/Q27S7N41
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,Q496K]


(Human immunodeficiency virus type 1)		BDBM9095
PNG
((2S)-1-[(2S,4S)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,...)
Show SMILES O[C@@H](C[C@@H](Cc1cc2cnccc2s1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2csc(n2)-c2ccc(cc2)C(F)(F)F)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C40H40F6N6O5S2/c41-39(42,43)22-48-37(56)31-19-51(17-27-21-58-38(49-27)23-5-7-26(8-6-23)40(44,45)46)11-12-52(31)18-28(53)13-24(14-29-15-25-16-47-10-9-34(25)59-29)36(55)50-35-30-3-1-2-4-33(30)57-20-32(35)54/h1-10,15-16,21,24,28,31-32,35,53-54H,11-14,17-20,22H2,(H,48,56)(H,50,55)/t24-,28-,31-,32+,35-/m0/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...

Bioorg Med Chem Lett 15: 5311-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.072
BindingDB Entry DOI: 10.7270/Q26Q1VF8
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50127972
PNG
((R)-3-[(2S,4R)-2-Hydroxy-4-((3S,4S)-3-hydroxy-chro...)
Show SMILES Cc1noc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12
Show InChI InChI=1S/C33H40N4O7S/c1-19-24(20(2)44-36-19)16-34-31(41)29-33(3,4)45-18-37(29)32(42)25(38)15-22(14-21-10-6-5-7-11-21)30(40)35-28-23-12-8-9-13-27(23)43-17-26(28)39/h5-13,22,25-26,28-29,38-39H,14-18H2,1-4H3,(H,34,41)(H,35,40)/t22-,25+,26-,28+,29-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV protease of HIV V-18C mutant strain

Bioorg Med Chem Lett 13: 1821-4 (2003)


BindingDB Entry DOI: 10.7270/Q27S7N41
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50127968
PNG
((R)-3-[(2S,4R)-2-Hydroxy-4-((3S,4S)-3-hydroxy-chro...)
Show SMILES Cc1ccccc1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12
Show InChI InChI=1S/C35H41N3O6S/c1-22-11-7-8-14-24(22)19-36-33(42)31-35(2,3)45-21-38(31)34(43)27(39)18-25(17-23-12-5-4-6-13-23)32(41)37-30-26-15-9-10-16-29(26)44-20-28(30)40/h4-16,25,27-28,30-31,39-40H,17-21H2,1-3H3,(H,36,42)(H,37,41)/t25-,27+,28-,30+,31-/m1/s1
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n/an/a 0.0700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV protease

Bioorg Med Chem Lett 13: 1821-4 (2003)


BindingDB Entry DOI: 10.7270/Q27S7N41
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,Q496K]


(Human immunodeficiency virus type 1)		BDBM9101
PNG
((2S)-4-{[5-(4-chlorophenyl)furan-2-yl]methyl}-1-[(...)
Show SMILES Cc1ccncc1-c1ccc(C[C@H](C[C@H](O)CN2CCN(Cc3ccc(o3)-c3ccc(Cl)cc3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)o1 |r|
Show InChI InChI=1S/C43H45ClF3N5O7/c1-26-14-15-48-20-34(26)39-13-10-31(58-39)19-28(41(55)50-40-33-4-2-3-5-38(33)57-24-36(40)54)18-30(53)21-52-17-16-51(23-35(52)42(56)49-25-43(45,46)47)22-32-11-12-37(59-32)27-6-8-29(44)9-7-27/h2-15,20,28,30,35-36,40,53-54H,16-19,21-25H2,1H3,(H,49,56)(H,50,55)/t28-,30-,35-,36+,40-/m0/s1
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n/an/a 0.0800n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...

Bioorg Med Chem Lett 15: 5311-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.072
BindingDB Entry DOI: 10.7270/Q26Q1VF8
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50127969
PNG
((R)-3-[(2R,4R)-2-Hydroxy-4-((3S,4S)-3-hydroxy-chro...)
Show SMILES Cc1cccc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12
Show InChI InChI=1S/C36H43N3O6S/c1-22-11-10-12-23(2)27(22)19-37-34(43)32-36(3,4)46-21-39(32)35(44)28(40)18-25(17-24-13-6-5-7-14-24)33(42)38-31-26-15-8-9-16-30(26)45-20-29(31)41/h5-16,25,28-29,31-32,40-41H,17-21H2,1-4H3,(H,37,43)(H,38,42)/t25-,28-,29-,31+,32-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV protease of HIV V-18C mutant strain

Bioorg Med Chem Lett 13: 1821-4 (2003)


BindingDB Entry DOI: 10.7270/Q27S7N41
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50127974
PNG
((R)-3-[(2S,4R)-2-Hydroxy-4-((3S,4S)-3-hydroxy-chro...)
Show SMILES Cc1cccc(Cl)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12
Show InChI InChI=1S/C35H40ClN3O6S/c1-21-10-9-14-26(36)25(21)18-37-33(43)31-35(2,3)46-20-39(31)34(44)27(40)17-23(16-22-11-5-4-6-12-22)32(42)38-30-24-13-7-8-15-29(24)45-19-28(30)41/h4-15,23,27-28,30-31,40-41H,16-20H2,1-3H3,(H,37,43)(H,38,42)/t23-,27+,28-,30+,31-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV protease of HIV V-18C mutant strain

Bioorg Med Chem Lett 13: 1821-4 (2003)


BindingDB Entry DOI: 10.7270/Q27S7N41
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50119338
PNG
((R)-3-Cyclobutyl-2-{(3S,4S)-3-phenyl-4-[4-(3-pheny...)
Show SMILES OC(=O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@H](C1)c1ccccc1
Show InChI InChI=1S/C32H44N2O2/c35-32(36)31(21-27-13-8-14-27)34-23-29(30(24-34)28-15-5-2-6-16-28)22-33-19-17-26(18-20-33)12-7-11-25-9-3-1-4-10-25/h1-6,9-10,15-16,26-27,29-31H,7-8,11-14,17-24H2,(H,35,36)/t29-,30+,31+/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed on CHO cell membranes

Bioorg Med Chem Lett 15: 2129-34 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.030
BindingDB Entry DOI: 10.7270/Q21C1WD7
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50127969
PNG
((R)-3-[(2R,4R)-2-Hydroxy-4-((3S,4S)-3-hydroxy-chro...)
Show SMILES Cc1cccc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12
Show InChI InChI=1S/C36H43N3O6S/c1-22-11-10-12-23(2)27(22)19-37-34(43)32-36(3,4)46-21-39(32)35(44)28(40)18-25(17-24-13-6-5-7-14-24)33(42)38-31-26-15-8-9-16-30(26)45-20-29(31)41/h5-16,25,28-29,31-32,40-41H,17-21H2,1-4H3,(H,37,43)(H,38,42)/t25-,28-,29-,31+,32-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV protease

Bioorg Med Chem Lett 13: 1821-4 (2003)


BindingDB Entry DOI: 10.7270/Q27S7N41
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))		BDBM50119338
PNG
((R)-3-Cyclobutyl-2-{(3S,4S)-3-phenyl-4-[4-(3-pheny...)
Show SMILES OC(=O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@H](C1)c1ccccc1
Show InChI InChI=1S/C32H44N2O2/c35-32(36)31(21-27-13-8-14-27)34-23-29(30(24-34)28-15-5-2-6-16-28)22-33-19-17-26(18-20-33)12-7-11-25-9-3-1-4-10-25/h1-6,9-10,15-16,26-27,29-31H,7-8,11-14,17-24H2,(H,35,36)/t29-,30+,31+/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane

Bioorg Med Chem Lett 13: 119-23 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7382
More data for this
Ligand-Target Pair
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