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Compile Data Set for Download or QSAR

Found 223 hits with Last Name = 'kodama' and Initial = 'e'   
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
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1434
PNG
(11-cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido[3...)
Show SMILES Cc1ccnc2N(C3CC3)c3ncccc3C(=O)Nc12
Show InChI InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
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n/an/a 2.60n/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 12: 6171-82 (2004)


Article DOI: 10.1016/j.bmc.2004.08.050
BindingDB Entry DOI: 10.7270/Q23R0R24
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 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 4n/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 13: 949-61 (2005)


Article DOI: 10.1016/j.bmc.2004.11.045
BindingDB Entry DOI: 10.7270/Q2C53J1Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 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 4n/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 12: 6171-82 (2004)


Article DOI: 10.1016/j.bmc.2004.08.050
BindingDB Entry DOI: 10.7270/Q23R0R24
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM5052
PNG
(5-bromo-N-[(2Z)-4-chloro-3-methyl-5-(propan-2-yl)-...)
Show SMILES CC(C)c1s\c(=N/S(=O)(=O)c2cc(Br)ccc2O)n(C)c1Cl
Show InChI InChI=1S/C13H14BrClN2O3S2/c1-7(2)11-12(15)17(3)13(21-11)16-22(19,20)10-6-8(14)4-5-9(10)18/h4-7,18H,1-3H3/b16-13-
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n/an/a 4.30n/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 13: 949-61 (2005)


Article DOI: 10.1016/j.bmc.2004.11.045
BindingDB Entry DOI: 10.7270/Q2C53J1Z
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 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 6.90n/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 13: 949-61 (2005)


Article DOI: 10.1016/j.bmc.2004.11.045
BindingDB Entry DOI: 10.7270/Q2C53J1Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 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 6.90n/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 12: 6171-82 (2004)


Article DOI: 10.1016/j.bmc.2004.08.050
BindingDB Entry DOI: 10.7270/Q23R0R24
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50183273
PNG
((S)-6-(3-chloro-2-fluorobenzyl)-1-(1-hydroxy-3-met...)
Show SMILES COc1cc2n(cc(C(O)=O)c(=O)c2cc1Cc1cccc(Cl)c1F)[C@H](CO)C(C)C |r|
Show InChI InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1
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n/an/a 7.20n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV1 integrase strand transfer activity


J Med Chem 49: 1506-8 (2006)


Article DOI: 10.1021/jm0600139
BindingDB Entry DOI: 10.7270/Q2H131NP
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50102044
PNG
(CHEMBL2373002 | Derivative of T140 peptide)
Show SMILES [H][C@]12[#6]-[#6]-[#6]-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#16]-[#16]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6]2=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-c1ccc2ccccc2c1
Show InChI InChI=1S/C89H138N32O19S2/c90-35-5-3-17-57-73(127)114-62(18-4-6-36-91)82(136)121-43-13-24-68(121)80(134)117-65(45-50-27-33-55(123)34-28-50)77(131)113-58(19-8-38-104-85(95)96)72(126)111-60(22-11-42-108-89(102)140)74(128)118-66(78(132)115-63(83(137)138)23-12-40-106-87(99)100)47-141-142-48-67(79(133)116-64(44-49-25-31-54(122)32-26-49)76(130)112-59(71(125)110-57)21-10-41-107-88(101)139)119-81(135)69(53-30-29-51-14-1-2-15-52(51)46-53)120-75(129)61(20-9-39-105-86(97)98)109-70(124)56(92)16-7-37-103-84(93)94/h1-2,14-15,25-34,46,56-69,122-123H,3-13,16-24,35-45,47-48,90-92H2,(H,109,124)(H,110,125)(H,111,126)(H,112,130)(H,113,131)(H,114,127)(H,115,132)(H,116,133)(H,117,134)(H,118,128)(H,119,135)(H,120,129)(H,137,138)(H4,93,94,103)(H4,95,96,104)(H4,97,98,105)(H4,99,100,106)(H3,101,107,139)(H3,102,108,140)/t56-,57+,58-,59-,60-,61-,62-,63-,64+,65-,66+,67+,68+,69-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibitory concentration determined on an HIV infection model mediated by CXCR4


Bioorg Med Chem Lett 11: 1897-902 (2001)


BindingDB Entry DOI: 10.7270/Q25X29FS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50183275
PNG
((S)-6-(3-chloro-2-fluorobenzyl)-1-(1-hydroxy-3-met...)
Show SMILES CC(C)[C@@H](CO)n1cc(C(O)=O)c(=O)c2cc(Cc3cccc(Cl)c3F)ccc12
Show InChI InChI=1S/C22H21ClFNO4/c1-12(2)19(11-26)25-10-16(22(28)29)21(27)15-9-13(6-7-18(15)25)8-14-4-3-5-17(23)20(14)24/h3-7,9-10,12,19,26H,8,11H2,1-2H3,(H,28,29)/t19-/m1/s1
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n/an/a 8.20n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV1 integrase strand transfer activity


J Med Chem 49: 1506-8 (2006)


Article DOI: 10.1021/jm0600139
BindingDB Entry DOI: 10.7270/Q2H131NP
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM5054
PNG
(5-Chloro-N-(4-chloro-5-isopropyl-3-methyl-1,3-thia...)
Show SMILES CC(C)c1s\c(=N/S(=O)(=O)c2cc(Cl)ccc2C#N)n(C)c1Cl
Show InChI InChI=1S/C14H13Cl2N3O2S2/c1-8(2)12-13(16)19(3)14(22-12)18-23(20,21)11-6-10(15)5-4-9(11)7-17/h4-6,8H,1-3H3/b18-14-
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n/an/a 9n/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 13: 949-61 (2005)


Article DOI: 10.1016/j.bmc.2004.11.045
BindingDB Entry DOI: 10.7270/Q2C53J1Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50183274
PNG
(6-(3-Chloro-2-fluorobenzyl)-1-(2-hydroxyethyl)-7-m...)
Show SMILES COc1cc2n(CCO)cc(C(O)=O)c(=O)c2cc1Cc1cccc(Cl)c1F
Show InChI InChI=1S/C20H17ClFNO5/c1-28-17-9-16-13(19(25)14(20(26)27)10-23(16)5-6-24)8-12(17)7-11-3-2-4-15(21)18(11)22/h2-4,8-10,24H,5-7H2,1H3,(H,26,27)
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n/an/a 9.10n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV1 integrase strand transfer activity


J Med Chem 49: 1506-8 (2006)


Article DOI: 10.1021/jm0600139
BindingDB Entry DOI: 10.7270/Q2H131NP
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM5051
PNG
(5-Chloro-N-(4-chloro-5-isopropyl-3-methyl-13-thiaz...)
Show SMILES CC(C)c1s\c(=N/S(=O)(=O)c2cc(Cl)ccc2O)n(C)c1Cl
Show InChI InChI=1S/C13H14Cl2N2O3S2/c1-7(2)11-12(15)17(3)13(21-11)16-22(19,20)10-6-8(14)4-5-9(10)18/h4-7,18H,1-3H3/b16-13-
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n/an/a 9.40n/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 13: 949-61 (2005)


Article DOI: 10.1016/j.bmc.2004.11.045
BindingDB Entry DOI: 10.7270/Q2C53J1Z
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM5055
PNG
(N-(4-Chloro-5-isopropyl-3-methyl-1,3-thiazol-2(3H)...)
Show SMILES CC(C)c1s\c(=N/S(=O)(=O)c2cc(ccc2C#N)C#N)n(C)c1Cl
Show InChI InChI=1S/C15H13ClN4O2S2/c1-9(2)13-14(16)20(3)15(23-13)19-24(21,22)12-6-10(7-17)4-5-11(12)8-18/h4-6,9H,1-3H3/b19-15-
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n/an/a 9.5n/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 13: 949-61 (2005)


Article DOI: 10.1016/j.bmc.2004.11.045
BindingDB Entry DOI: 10.7270/Q2C53J1Z
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50096735
PNG
(CHEMBL2372983 | Compound T140)
Show SMILES [H][C@]12[#6]-[#6]-[#6]-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#16]-[#16]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6]2=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-c1ccc2ccccc2c1
Show InChI InChI=1S/C89H139N33O18S2/c90-35-5-3-17-57-73(128)115-62(18-4-6-36-91)82(137)122-43-13-24-68(122)80(135)118-65(45-50-27-33-55(124)34-28-50)77(132)114-59(20-9-39-106-86(97)98)72(127)112-60(22-11-42-109-89(103)140)74(129)119-66(78(133)116-63(83(138)139)23-12-41-108-88(101)102)47-141-142-48-67(79(134)117-64(44-49-25-31-54(123)32-26-49)76(131)113-58(71(126)111-57)19-8-38-105-85(95)96)120-81(136)69(53-30-29-51-14-1-2-15-52(51)46-53)121-75(130)61(21-10-40-107-87(99)100)110-70(125)56(92)16-7-37-104-84(93)94/h1-2,14-15,25-34,46,56-69,123-124H,3-13,16-24,35-45,47-48,90-92H2,(H,110,125)(H,111,126)(H,112,127)(H,113,131)(H,114,132)(H,115,128)(H,116,133)(H,117,134)(H,118,135)(H,119,129)(H,120,136)(H,121,130)(H,138,139)(H4,93,94,104)(H4,95,96,105)(H4,97,98,106)(H4,99,100,107)(H4,101,102,108)(H3,103,109,140)/t56-,57+,58-,59-,60-,61-,62-,63-,64+,65-,66+,67+,68+,69-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL




Bioorg Med Chem Lett 11: 1897-902 (2001)


BindingDB Entry DOI: 10.7270/Q25X29FS
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM5048
PNG
(5-Chloro-2-cyano-N-(5-isopropyl-3,4-dimethyl-1,3-t...)
Show SMILES CC(C)c1s\c(=N/S(=O)(=O)c2cc(Cl)ccc2C#N)n(C)c1C
Show InChI InChI=1S/C15H16ClN3O2S2/c1-9(2)14-10(3)19(4)15(22-14)18-23(20,21)13-7-12(16)6-5-11(13)8-17/h5-7,9H,1-4H3/b18-15-
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n/an/a 11n/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 13: 949-61 (2005)


Article DOI: 10.1016/j.bmc.2004.11.045
BindingDB Entry DOI: 10.7270/Q2C53J1Z
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM5041
PNG
(N-(5-tert-Butyl-3,4-dimethyl-1,3-thiazol-2(3H)-yli...)
Show SMILES Cc1c(s\c(=N/S(=O)(=O)c2cc(Cl)ccc2O)n1C)C(C)(C)C
Show InChI InChI=1S/C15H19ClN2O3S2/c1-9-13(15(2,3)4)22-14(18(9)5)17-23(20,21)12-8-10(16)6-7-11(12)19/h6-8,19H,1-5H3/b17-14-
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n/an/a 11n/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 13: 949-61 (2005)


Article DOI: 10.1016/j.bmc.2004.11.045
BindingDB Entry DOI: 10.7270/Q2C53J1Z
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50102037
PNG
(CHEMBL2372993 | Derivative of T140 peptide)
Show SMILES [H][C@]12[#6]-[#6]-[#6]-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#16]-[#16]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6]2=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-c1ccc2ccccc2c1
Show InChI InChI=1S/C89H139N33O18S2/c90-35-5-3-17-58-74(129)116-63(18-4-6-36-91)83(138)122-43-13-24-68(122)81(136)118-65(45-50-27-33-55(124)34-28-50)78(133)115-59(20-9-39-106-86(98)99)73(128)113-61(23-12-42-109-89(103)140)75(130)119-66(79(134)110-57(70(93)125)19-8-38-105-85(96)97)47-141-142-48-67(80(135)117-64(44-49-25-31-54(123)32-26-49)77(132)114-60(72(127)112-58)22-11-41-108-88(102)139)120-82(137)69(53-30-29-51-14-1-2-15-52(51)46-53)121-76(131)62(21-10-40-107-87(100)101)111-71(126)56(92)16-7-37-104-84(94)95/h1-2,14-15,25-34,46,56-69,123-124H,3-13,16-24,35-45,47-48,90-92H2,(H2,93,125)(H,110,134)(H,111,126)(H,112,127)(H,113,128)(H,114,132)(H,115,133)(H,116,129)(H,117,135)(H,118,136)(H,119,130)(H,120,137)(H,121,131)(H4,94,95,104)(H4,96,97,105)(H4,98,99,106)(H4,100,101,107)(H3,102,108,139)(H3,103,109,140)/t56-,57-,58+,59-,60-,61-,62-,63-,64+,65-,66+,67+,68+,69-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibitory concentration determined on an HIV infection model mediated by CXCR4


Bioorg Med Chem Lett 11: 1897-902 (2001)


BindingDB Entry DOI: 10.7270/Q25X29FS
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM5053
PNG
(2,5-dicyano-N-[(2Z)-3,4-dimethyl-5-(propan-2-yl)-2...)
Show SMILES CC(C)c1s\c(=N/S(=O)(=O)c2cc(ccc2C#N)C#N)n(C)c1C
Show InChI InChI=1S/C16H16N4O2S2/c1-10(2)15-11(3)20(4)16(23-15)19-24(21,22)14-7-12(8-17)5-6-13(14)9-18/h5-7,10H,1-4H3/b19-16-
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n/an/a 12n/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 13: 949-61 (2005)


Article DOI: 10.1016/j.bmc.2004.11.045
BindingDB Entry DOI: 10.7270/Q2C53J1Z
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM5052
PNG
(5-bromo-N-[(2Z)-4-chloro-3-methyl-5-(propan-2-yl)-...)
Show SMILES CC(C)c1s\c(=N/S(=O)(=O)c2cc(Br)ccc2O)n(C)c1Cl
Show InChI InChI=1S/C13H14BrClN2O3S2/c1-7(2)11-12(15)17(3)13(21-11)16-22(19,20)10-6-8(14)4-5-9(10)18/h4-7,18H,1-3H3/b16-13-
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n/an/a 13n/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 13: 949-61 (2005)


Article DOI: 10.1016/j.bmc.2004.11.045
BindingDB Entry DOI: 10.7270/Q2C53J1Z
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM5050
PNG
(5-Bromo-2-cyano-N-(5-isopropyl-3,4-dimethyl-1,3-th...)
Show SMILES CC(C)c1s\c(=N/S(=O)(=O)c2cc(Br)ccc2C#N)n(C)c1C
Show InChI InChI=1S/C15H16BrN3O2S2/c1-9(2)14-10(3)19(4)15(22-14)18-23(20,21)13-7-12(16)6-5-11(13)8-17/h5-7,9H,1-4H3/b18-15-
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n/an/a 18n/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 13: 949-61 (2005)


Article DOI: 10.1016/j.bmc.2004.11.045
BindingDB Entry DOI: 10.7270/Q2C53J1Z
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50102036
PNG
(CHEMBL2372985 | Derivative of T140 peptide)
Show SMILES [H][C@]12[#6]-[#6]-[#6]-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#16]-[#16]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6]2=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-c1ccc2ccccc2c1
Show InChI InChI=1S/C89H138N34O19S2/c90-34-4-3-16-57-73(130)117-62(22-11-41-110-89(103)142)82(139)123-42-12-23-67(123)80(137)119-64(44-49-26-32-54(125)33-27-49)77(134)116-58(18-7-37-106-85(97)98)72(129)114-60(21-10-40-109-88(102)141)74(131)120-65(78(135)111-56(69(92)126)17-6-36-105-84(95)96)46-143-144-47-66(79(136)118-63(43-48-24-30-53(124)31-25-48)76(133)115-59(71(128)113-57)20-9-39-108-87(101)140)121-81(138)68(52-29-28-50-13-1-2-14-51(50)45-52)122-75(132)61(19-8-38-107-86(99)100)112-70(127)55(91)15-5-35-104-83(93)94/h1-2,13-14,24-33,45,55-68,124-125H,3-12,15-23,34-44,46-47,90-91H2,(H2,92,126)(H,111,135)(H,112,127)(H,113,128)(H,114,129)(H,115,133)(H,116,134)(H,117,130)(H,118,136)(H,119,137)(H,120,131)(H,121,138)(H,122,132)(H4,93,94,104)(H4,95,96,105)(H4,97,98,106)(H4,99,100,107)(H3,101,108,140)(H3,102,109,141)(H3,103,110,142)/t55-,56-,57+,58-,59-,60-,61-,62-,63+,64-,65+,66+,67+,68-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibitory concentration determined on an HIV infection model mediated by CXCR4


Bioorg Med Chem Lett 11: 1897-902 (2001)


BindingDB Entry DOI: 10.7270/Q25X29FS
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (K103N)


(Human immunodeficiency virus type 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 21n/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 13: 949-61 (2005)


Article DOI: 10.1016/j.bmc.2004.11.045
BindingDB Entry DOI: 10.7270/Q2C53J1Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Reverse Transcriptase Mutant (K103N)


(Human immunodeficiency virus type 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 21n/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 12: 6171-82 (2004)


Article DOI: 10.1016/j.bmc.2004.08.050
BindingDB Entry DOI: 10.7270/Q23R0R24
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM5051
PNG
(5-Chloro-N-(4-chloro-5-isopropyl-3-methyl-13-thiaz...)
Show SMILES CC(C)c1s\c(=N/S(=O)(=O)c2cc(Cl)ccc2O)n(C)c1Cl
Show InChI InChI=1S/C13H14Cl2N2O3S2/c1-7(2)11-12(15)17(3)13(21-11)16-22(19,20)10-6-8(14)4-5-9(10)18/h4-7,18H,1-3H3/b16-13-
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n/an/a 21n/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 13: 949-61 (2005)


Article DOI: 10.1016/j.bmc.2004.11.045
BindingDB Entry DOI: 10.7270/Q2C53J1Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM23402
PNG
(5-(1,1-dioxo-1,2-thiazinan-2-yl)-N-[(4-fluoropheny...)
Show SMILES Oc1c(nc(N2CCCCS2(=O)=O)c2cccnc12)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27)
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n/an/a 23n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV1 integrase strand transfer activity


J Med Chem 49: 1506-8 (2006)


Article DOI: 10.1021/jm0600139
BindingDB Entry DOI: 10.7270/Q2H131NP
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50102040
PNG
(CHEMBL2372994 | T140)
Show SMILES [H][C@]12[#6]-[#6]-[#6]-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#16]-[#16]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6]2=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-c1ccc2ccccc2c1
Show InChI InChI=1S/C89H138N34O19S2/c90-34-4-3-16-56-72(129)116-61(21-10-41-110-89(103)142)81(138)123-42-12-23-67(123)79(136)119-64(44-49-26-32-54(125)33-27-49)76(133)115-58(18-7-37-106-85(96)97)71(128)113-59(20-9-40-109-88(102)141)73(130)120-65(77(134)117-62(82(139)140)22-11-39-108-87(100)101)46-143-144-47-66(78(135)118-63(43-48-24-30-53(124)31-25-48)75(132)114-57(70(127)112-56)17-6-36-105-84(94)95)121-80(137)68(52-29-28-50-13-1-2-14-51(50)45-52)122-74(131)60(19-8-38-107-86(98)99)111-69(126)55(91)15-5-35-104-83(92)93/h1-2,13-14,24-33,45,55-68,124-125H,3-12,15-23,34-44,46-47,90-91H2,(H,111,126)(H,112,127)(H,113,128)(H,114,132)(H,115,133)(H,116,129)(H,117,134)(H,118,135)(H,119,136)(H,120,130)(H,121,137)(H,122,131)(H,139,140)(H4,92,93,104)(H4,94,95,105)(H4,96,97,106)(H4,98,99,107)(H4,100,101,108)(H3,102,109,141)(H3,103,110,142)/t55-,56+,57-,58-,59-,60-,61-,62-,63+,64-,65+,66+,67+,68-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibitory concentration determined on an HIV infection model mediated by CXCR4


Bioorg Med Chem Lett 11: 1897-902 (2001)


BindingDB Entry DOI: 10.7270/Q25X29FS
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50102032
PNG
(CHEMBL2373001 | Derivative of T140 peptide)
Show SMILES [H][C@]12[#6]-[#6]-[#6]-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#16]-[#16]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6]2=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-c1ccc2ccccc2c1
Show InChI InChI=1S/C89H139N35O18S2/c90-34-4-3-16-57-73(131)118-62(22-11-41-111-89(104)142)82(140)124-42-12-23-67(124)80(138)120-64(44-49-26-32-54(126)33-27-49)77(135)117-59(19-8-38-108-86(99)100)72(130)115-60(21-10-40-110-88(103)141)74(132)121-65(78(136)112-56(69(92)127)17-6-36-106-84(95)96)46-143-144-47-66(79(137)119-63(43-48-24-30-53(125)31-25-48)76(134)116-58(71(129)114-57)18-7-37-107-85(97)98)122-81(139)68(52-29-28-50-13-1-2-14-51(50)45-52)123-75(133)61(20-9-39-109-87(101)102)113-70(128)55(91)15-5-35-105-83(93)94/h1-2,13-14,24-33,45,55-68,125-126H,3-12,15-23,34-44,46-47,90-91H2,(H2,92,127)(H,112,136)(H,113,128)(H,114,129)(H,115,130)(H,116,134)(H,117,135)(H,118,131)(H,119,137)(H,120,138)(H,121,132)(H,122,139)(H,123,133)(H4,93,94,105)(H4,95,96,106)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H3,103,110,141)(H3,104,111,142)/t55-,56-,57+,58-,59-,60-,61-,62-,63+,64-,65+,66+,67+,68-/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibitory concentration determined on an HIV infection model mediated by CXCR4


Bioorg Med Chem Lett 11: 1897-902 (2001)


BindingDB Entry DOI: 10.7270/Q25X29FS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50183276
PNG
(6-(3-chloro-2-fluorobenzyl)-1-(2-hydroxyethyl)-4-o...)
Show SMILES OCCn1cc(C(O)=O)c(=O)c2cc(Cc3cccc(Cl)c3F)ccc12
Show InChI InChI=1S/C19H15ClFNO4/c20-15-3-1-2-12(17(15)21)8-11-4-5-16-13(9-11)18(24)14(19(25)26)10-22(16)6-7-23/h1-5,9-10,23H,6-8H2,(H,25,26)
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n/an/a 24n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV1 integrase strand transfer activity


J Med Chem 49: 1506-8 (2006)


Article DOI: 10.1021/jm0600139
BindingDB Entry DOI: 10.7270/Q2H131NP
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM5041
PNG
(N-(5-tert-Butyl-3,4-dimethyl-1,3-thiazol-2(3H)-yli...)
Show SMILES Cc1c(s\c(=N/S(=O)(=O)c2cc(Cl)ccc2O)n1C)C(C)(C)C
Show InChI InChI=1S/C15H19ClN2O3S2/c1-9-13(15(2,3)4)22-14(18(9)5)17-23(20,21)12-8-10(16)6-7-11(12)19/h6-8,19H,1-5H3/b17-14-
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n/an/a 32n/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 13: 949-61 (2005)


Article DOI: 10.1016/j.bmc.2004.11.045
BindingDB Entry DOI: 10.7270/Q2C53J1Z
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50166106
PNG
(CHEMBL436283 | N-{3-[(2S,5S,8S,14R)-5-(3-Guanidino...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C36H47N11O6/c37-35(38)41-15-3-7-26-32(51)45-27(8-4-16-42-36(39)40)33(52)47-28(19-22-9-12-23-5-1-2-6-24(23)17-22)31(50)43-20-30(49)44-29(34(53)46-26)18-21-10-13-25(48)14-11-21/h1-2,5-6,9-14,17,26-29,48H,3-4,7-8,15-16,18-20H2,(H,43,50)(H,44,49)(H,45,51)(H,46,53)(H,47,52)(H4,37,38,41)(H4,39,40,42)/t26-,27-,28-,29+/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of [125I]SDF1 from human CXCR4 expressed in CHO cells


Bioorg Med Chem Lett 18: 4124-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.092
BindingDB Entry DOI: 10.7270/Q2PN95FP
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (K103N)


(Human immunodeficiency virus type 1)
BDBM5052
PNG
(5-bromo-N-[(2Z)-4-chloro-3-methyl-5-(propan-2-yl)-...)
Show SMILES CC(C)c1s\c(=N/S(=O)(=O)c2cc(Br)ccc2O)n(C)c1Cl
Show InChI InChI=1S/C13H14BrClN2O3S2/c1-7(2)11-12(15)17(3)13(21-11)16-22(19,20)10-6-8(14)4-5-9(10)18/h4-7,18H,1-3H3/b16-13-
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n/an/a 43n/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 13: 949-61 (2005)


Article DOI: 10.1016/j.bmc.2004.11.045
BindingDB Entry DOI: 10.7270/Q2C53J1Z
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM5029
PNG
(N-(5-tert-Butyl-3,4-dimethyl-1,3-thiazol-2(3H)-yli...)
Show SMILES Cc1c(s\c(=N/S(=O)(=O)c2cccc(Cl)c2)n1C)C(C)(C)C
Show InChI InChI=1S/C15H19ClN2O2S2/c1-10-13(15(2,3)4)21-14(18(10)5)17-22(19,20)12-8-6-7-11(16)9-12/h6-9H,1-5H3/b17-14-
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n/an/a 44n/an/an/an/a8.437



Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 13: 949-61 (2005)


Article DOI: 10.1016/j.bmc.2004.11.045
BindingDB Entry DOI: 10.7270/Q2C53J1Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50235312
PNG
(6-(3-chloro-2-fluorobenzyl)-4-oxo-1,4-dihydroquino...)
Show SMILES OC(=O)c1cnc2ccc(Cc3cccc(Cl)c3F)cc2c1O
Show InChI InChI=1S/C17H11ClFNO3/c18-13-3-1-2-10(15(13)19)6-9-4-5-14-11(7-9)16(21)12(8-20-14)17(22)23/h1-5,7-8H,6H2,(H,20,21)(H,22,23)
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n/an/a 44n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV1 integrase strand transfer activity


J Med Chem 49: 1506-8 (2006)


Article DOI: 10.1021/jm0600139
BindingDB Entry DOI: 10.7270/Q2H131NP
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50102035
PNG
(CHEMBL2372997 | Derivative of T140 peptide)
Show SMILES [H][C@]12[#6]-[#6]-[#6]-[#7]1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#16]-[#16]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6]2=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-c1ccc2ccccc2c1
Show InChI InChI=1S/C89H137N33O20S2/c90-34-4-3-16-56-72(128)115-61(21-10-41-109-89(102)142)81(137)122-42-12-23-67(122)79(135)118-64(44-49-26-32-54(124)33-27-49)76(132)114-57(17-6-36-104-84(94)95)71(127)112-59(20-9-40-108-88(101)141)73(129)119-65(77(133)116-62(82(138)139)22-11-38-106-86(98)99)46-143-144-47-66(78(134)117-63(43-48-24-30-53(123)31-25-48)75(131)113-58(70(126)111-56)19-8-39-107-87(100)140)120-80(136)68(52-29-28-50-13-1-2-14-51(50)45-52)121-74(130)60(18-7-37-105-85(96)97)110-69(125)55(91)15-5-35-103-83(92)93/h1-2,13-14,24-33,45,55-68,123-124H,3-12,15-23,34-44,46-47,90-91H2,(H,110,125)(H,111,126)(H,112,127)(H,113,131)(H,114,132)(H,115,128)(H,116,133)(H,117,134)(H,118,135)(H,119,129)(H,120,136)(H,121,130)(H,138,139)(H4,92,93,103)(H4,94,95,104)(H4,96,97,105)(H4,98,99,106)(H3,100,107,140)(H3,101,108,141)(H3,102,109,142)/t55-,56+,57-,58-,59-,60-,61-,62-,63+,64-,65+,66+,67+,68-/m0/s1
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n/an/a 51n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibitory concentration determined on an HIV infection model mediated by CXCR4


Bioorg Med Chem Lett 11: 1897-902 (2001)


BindingDB Entry DOI: 10.7270/Q25X29FS
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM5026
PNG
(3-substituted thiazolidene deriv. 17a | N-[(2Z)-5-...)
Show SMILES Cc1c(s\c(=N/S(=O)(=O)c2cccc(c2)[N+]([O-])=O)n1C)C(C)(C)C
Show InChI InChI=1S/C15H19N3O4S2/c1-10-13(15(2,3)4)23-14(17(10)5)16-24(21,22)12-8-6-7-11(9-12)18(19)20/h6-9H,1-5H3/b16-14-
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n/an/a 66n/an/an/an/a8.437



Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 13: 949-61 (2005)


Article DOI: 10.1016/j.bmc.2004.11.045
BindingDB Entry DOI: 10.7270/Q2C53J1Z
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM5026
PNG
(3-substituted thiazolidene deriv. 17a | N-[(2Z)-5-...)
Show SMILES Cc1c(s\c(=N/S(=O)(=O)c2cccc(c2)[N+]([O-])=O)n1C)C(C)(C)C
Show InChI InChI=1S/C15H19N3O4S2/c1-10-13(15(2,3)4)23-14(17(10)5)16-24(21,22)12-8-6-7-11(9-12)18(19)20/h6-9H,1-5H3/b16-14-
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n/an/a 66n/an/an/an/a8.437



Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 12: 6171-82 (2004)


Article DOI: 10.1016/j.bmc.2004.08.050
BindingDB Entry DOI: 10.7270/Q23R0R24
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM5047
PNG
(N-(5-tert-Butyl-3,4-dimethyl-1,3-thiazol-2(3H)-yli...)
Show SMILES Cc1c(s\c(=N/S(=O)(=O)c2cc(Cl)ccc2C#N)n1C)C(C)(C)C
Show InChI InChI=1S/C16H18ClN3O2S2/c1-10-14(16(2,3)4)23-15(20(10)5)19-24(21,22)13-8-12(17)7-6-11(13)9-18/h6-8H,1-5H3/b19-15-
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n/an/a 69n/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 13: 949-61 (2005)


Article DOI: 10.1016/j.bmc.2004.11.045
BindingDB Entry DOI: 10.7270/Q2C53J1Z
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM5112
PNG
(N-(3,4-Dimethyl-5-isopropyl-1,3-thiazol-2(3H)-ylid...)
Show SMILES CC(C)c1s\c(=N/S(=O)(=O)c2cccc(c2)[N+]([O-])=O)n(C)c1C
Show InChI InChI=1S/C14H17N3O4S2/c1-9(2)13-10(3)16(4)14(22-13)15-23(20,21)12-7-5-6-11(8-12)17(18)19/h5-9H,1-4H3/b15-14-
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n/an/a 71n/an/an/an/a8.437



Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 12: 6171-82 (2004)


Article DOI: 10.1016/j.bmc.2004.08.050
BindingDB Entry DOI: 10.7270/Q23R0R24
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM5056
PNG
(N-[(2Z)-4-chloro-3-methyl-5-(propan-2-yl)-2,3-dihy...)
Show SMILES CC(C)c1s\c(=N/S(=O)(=O)c2cccc(c2)[N+]([O-])=O)n(C)c1Cl
Show InChI InChI=1S/C13H14ClN3O4S2/c1-8(2)11-12(14)16(3)13(22-11)15-23(20,21)10-6-4-5-9(7-10)17(18)19/h4-8H,1-3H3/b15-13-
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n/an/a 77n/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 12: 6171-82 (2004)


Article DOI: 10.1016/j.bmc.2004.08.050
BindingDB Entry DOI: 10.7270/Q23R0R24
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM5056
PNG
(N-[(2Z)-4-chloro-3-methyl-5-(propan-2-yl)-2,3-dihy...)
Show SMILES CC(C)c1s\c(=N/S(=O)(=O)c2cccc(c2)[N+]([O-])=O)n(C)c1Cl
Show InChI InChI=1S/C13H14ClN3O4S2/c1-8(2)11-12(14)16(3)13(22-11)15-23(20,21)10-6-4-5-9(7-10)17(18)19/h4-8H,1-3H3/b15-13-
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n/an/a 77n/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 13: 949-61 (2005)


Article DOI: 10.1016/j.bmc.2004.11.045
BindingDB Entry DOI: 10.7270/Q2C53J1Z
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM5054
PNG
(5-Chloro-N-(4-chloro-5-isopropyl-3-methyl-1,3-thia...)
Show SMILES CC(C)c1s\c(=N/S(=O)(=O)c2cc(Cl)ccc2C#N)n(C)c1Cl
Show InChI InChI=1S/C14H13Cl2N3O2S2/c1-8(2)12-13(16)19(3)14(22-12)18-23(20,21)11-6-10(15)5-4-9(11)7-17/h4-6,8H,1-3H3/b18-14-
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n/an/a 91n/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 13: 949-61 (2005)


Article DOI: 10.1016/j.bmc.2004.11.045
BindingDB Entry DOI: 10.7270/Q2C53J1Z
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM5049
PNG
(2-cyano-N-[(2Z)-3,4-dimethyl-5-(propan-2-yl)-2,3-d...)
Show SMILES CC(C)c1s\c(=N/S(=O)(=O)c2cc(F)ccc2C#N)n(C)c1C
Show InChI InChI=1S/C15H16FN3O2S2/c1-9(2)14-10(3)19(4)15(22-14)18-23(20,21)13-7-12(16)6-5-11(13)8-17/h5-7,9H,1-4H3/b18-15-
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n/an/a 92n/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 13: 949-61 (2005)


Article DOI: 10.1016/j.bmc.2004.11.045
BindingDB Entry DOI: 10.7270/Q2C53J1Z
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM5042
PNG
(2-Amino-N-(5-tert-butyl-3,4-dimethyl-1,3-thiazol-2...)
Show SMILES Cc1c(s\c(=N/S(=O)(=O)c2cc(Cl)ccc2N)n1C)C(C)(C)C
Show InChI InChI=1S/C15H20ClN3O2S2/c1-9-13(15(2,3)4)22-14(19(9)5)18-23(20,21)12-8-10(16)6-7-11(12)17/h6-8H,17H2,1-5H3/b18-14-
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Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 13: 949-61 (2005)


Article DOI: 10.1016/j.bmc.2004.11.045
BindingDB Entry DOI: 10.7270/Q2C53J1Z
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM5119
PNG
(N-(5-tert-Butyl-3-ethyl-4-methyl-1,3-thiazol-2(3H)...)
Show SMILES CCn1c(C)c(s\c1=N/S(=O)(=O)c1cccc(c1)[N+]([O-])=O)C(C)(C)C
Show InChI InChI=1S/C16H21N3O4S2/c1-6-18-11(2)14(16(3,4)5)24-15(18)17-25(22,23)13-9-7-8-12(10-13)19(20)21/h7-10H,6H2,1-5H3/b17-15-
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Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 12: 6171-82 (2004)


Article DOI: 10.1016/j.bmc.2004.08.050
BindingDB Entry DOI: 10.7270/Q23R0R24
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM5056
PNG
(N-[(2Z)-4-chloro-3-methyl-5-(propan-2-yl)-2,3-dihy...)
Show SMILES CC(C)c1s\c(=N/S(=O)(=O)c2cccc(c2)[N+]([O-])=O)n(C)c1Cl
Show InChI InChI=1S/C13H14ClN3O4S2/c1-8(2)11-12(14)16(3)13(22-11)15-23(20,21)10-6-4-5-9(7-10)17(18)19/h4-8H,1-3H3/b15-13-
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n/an/a 130n/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 13: 949-61 (2005)


Article DOI: 10.1016/j.bmc.2004.11.045
BindingDB Entry DOI: 10.7270/Q2C53J1Z
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM5056
PNG
(N-[(2Z)-4-chloro-3-methyl-5-(propan-2-yl)-2,3-dihy...)
Show SMILES CC(C)c1s\c(=N/S(=O)(=O)c2cccc(c2)[N+]([O-])=O)n(C)c1Cl
Show InChI InChI=1S/C13H14ClN3O4S2/c1-8(2)11-12(14)16(3)13(22-11)15-23(20,21)10-6-4-5-9(7-10)17(18)19/h4-8H,1-3H3/b15-13-
PDB
MMDB

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UniChem
Article
PubMed
n/an/a 130n/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 12: 6171-82 (2004)


Article DOI: 10.1016/j.bmc.2004.08.050
BindingDB Entry DOI: 10.7270/Q23R0R24
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM5120
PNG
(N-(3,4-Dimethyl-5-vinyl-1,3-thiazol-2(3H)-ylidene)...)
Show SMILES Cc1c(C=C)s\c(=N/S(=O)(=O)c2cccc(c2)[N+]([O-])=O)n1C
Show InChI InChI=1S/C13H13N3O4S2/c1-4-12-9(2)15(3)13(21-12)14-22(19,20)11-7-5-6-10(8-11)16(17)18/h4-8H,1H2,2-3H3/b14-13-
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n/an/a 150n/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 12: 6171-82 (2004)


Article DOI: 10.1016/j.bmc.2004.08.050
BindingDB Entry DOI: 10.7270/Q23R0R24
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (K103N)


(Human immunodeficiency virus type 1)
BDBM5051
PNG
(5-Chloro-N-(4-chloro-5-isopropyl-3-methyl-13-thiaz...)
Show SMILES CC(C)c1s\c(=N/S(=O)(=O)c2cc(Cl)ccc2O)n(C)c1Cl
Show InChI InChI=1S/C13H14Cl2N2O3S2/c1-7(2)11-12(15)17(3)13(21-11)16-22(19,20)10-6-8(14)4-5-9(10)18/h4-7,18H,1-3H3/b16-13-
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n/an/a 170n/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 13: 949-61 (2005)


Article DOI: 10.1016/j.bmc.2004.11.045
BindingDB Entry DOI: 10.7270/Q2C53J1Z
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM5047
PNG
(N-(5-tert-Butyl-3,4-dimethyl-1,3-thiazol-2(3H)-yli...)
Show SMILES Cc1c(s\c(=N/S(=O)(=O)c2cc(Cl)ccc2C#N)n1C)C(C)(C)C
Show InChI InChI=1S/C16H18ClN3O2S2/c1-10-14(16(2,3)4)23-15(20(10)5)19-24(21,22)13-8-12(17)7-6-11(13)9-18/h6-8H,1-5H3/b19-15-
PDB
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n/an/a 180n/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 13: 949-61 (2005)


Article DOI: 10.1016/j.bmc.2004.11.045
BindingDB Entry DOI: 10.7270/Q2C53J1Z
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM5042
PNG
(2-Amino-N-(5-tert-butyl-3,4-dimethyl-1,3-thiazol-2...)
Show SMILES Cc1c(s\c(=N/S(=O)(=O)c2cc(Cl)ccc2N)n1C)C(C)(C)C
Show InChI InChI=1S/C15H20ClN3O2S2/c1-9-13(15(2,3)4)22-14(19(9)5)18-23(20,21)12-8-10(16)6-7-11(12)17/h6-8H,17H2,1-5H3/b18-14-
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 190n/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co. Ltd



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


Bioorg Med Chem 13: 949-61 (2005)


Article DOI: 10.1016/j.bmc.2004.11.045
BindingDB Entry DOI: 10.7270/Q2C53J1Z
More data for this
Ligand-Target Pair
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