new BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 37 hits with Last Name = 'yoshimura' and Initial = 'k'   
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-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50327302
PNG
(CHEMBL1256530 | CHEMBL1256583)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H]-1-[#6]-[#16]-[#16]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-c2ccc(F)cc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-2-[#6]-[#6]-[#6](-[#6]-[#6]-2)-[#7]-[#6](=O)-[#6](=O)-[#7]-c2ccc(Cl)cc2)-[#6](=O)-[#7]-2-[#6]-[#6]-[#6]-[#6@H]-2-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#6](=O)-[#7]-1)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C122H179ClFN39O23S2/c123-77-38-42-79(43-39-77)147-113(182)114(183)148-80-50-63-162(64-51-80)61-10-4-2-1-3-8-52-138-97(166)48-49-98(167)139-53-9-7-21-90-115(184)163-62-18-29-96(163)112(181)159-92(67-72-33-46-82(165)47-34-72)108(177)155-85(24-13-56-142-118(130)131)102(171)153-89(28-17-60-146-122(137)186)106(175)160-94(110(179)149-83(99(125)168)22-11-54-140-116(126)127)69-187-188-70-95(111(180)158-91(66-71-31-44-81(164)45-32-71)107(176)154-86(27-16-59-145-121(136)185)103(172)151-87(104(173)156-90)25-14-57-143-119(132)133)161-109(178)93(68-73-30-35-74-19-5-6-20-76(74)65-73)157-105(174)88(26-15-58-144-120(134)135)152-101(170)84(23-12-55-141-117(128)129)150-100(169)75-36-40-78(124)41-37-75/h5-6,19-20,30-47,65,80,83-96,164-165H,1-4,7-18,21-29,48-64,66-70H2,(H2,125,168)(H,138,166)(H,139,167)(H,147,182)(H,148,183)(H,149,179)(H,150,169)(H,151,172)(H,152,170)(H,153,171)(H,154,176)(H,155,177)(H,156,173)(H,157,174)(H,158,180)(H,159,181)(H,160,175)(H,161,178)(H4,126,127,140)(H4,128,129,141)(H4,130,131,142)(H4,132,133,143)(H4,134,135,144)(H3,136,145,185)(H3,137,146,186)/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94+,95+,96-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 7.10n/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from CXCR4 expressed in CHO cells


Bioorg Med Chem Lett 20: 5853-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.106
BindingDB Entry DOI: 10.7270/Q2TX3FKH
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50409057
PNG
(CHEMBL137963)
Show SMILES Nc1nc(=O)n(cc1I)[C@H]1C[C@@H](O)[C@@](CO)(O1)C#C
Show InChI InChI=1S/C11H12IN3O4/c1-2-11(5-16)7(17)3-8(19-11)15-4-6(12)9(13)14-10(15)18/h1,4,7-8,16-17H,3,5H2,(H2,13,14,18)/t7-,8-,11-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a>1.00E+5n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)


BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50327301
PNG
(CHEMBL1256529)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H]-1-[#6]-[#16]-[#16]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-c2ccc(F)cc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-2-[#6]-[#6]-[#6](-[#6]-[#6]-2)-[#7]-[#6](=O)-[#6](=O)-[#7]-c2ccc(Cl)cc2)-[#6](=O)-[#7]-2-[#6]-[#6]-[#6]-[#6@H]-2-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#6](=O)-[#7]-1)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C120H175ClFN39O23S2/c121-75-36-40-77(41-37-75)145-111(180)112(181)146-78-48-61-160(62-49-78)59-8-2-1-6-50-136-95(164)46-47-96(165)137-51-7-5-19-88-113(182)161-60-16-27-94(161)110(179)157-90(65-70-31-44-80(163)45-32-70)106(175)153-83(22-11-54-140-116(128)129)100(169)151-87(26-15-58-144-120(135)184)104(173)158-92(108(177)147-81(97(123)166)20-9-52-138-114(124)125)67-185-186-68-93(109(178)156-89(64-69-29-42-79(162)43-30-69)105(174)152-84(25-14-57-143-119(134)183)101(170)149-85(102(171)154-88)23-12-55-141-117(130)131)159-107(176)91(66-71-28-33-72-17-3-4-18-74(72)63-71)155-103(172)86(24-13-56-142-118(132)133)150-99(168)82(21-10-53-139-115(126)127)148-98(167)73-34-38-76(122)39-35-73/h3-4,17-18,28-45,63,78,81-94,162-163H,1-2,5-16,19-27,46-62,64-68H2,(H2,123,166)(H,136,164)(H,137,165)(H,145,180)(H,146,181)(H,147,177)(H,148,167)(H,149,170)(H,150,168)(H,151,169)(H,152,174)(H,153,175)(H,154,171)(H,155,172)(H,156,178)(H,157,179)(H,158,173)(H,159,176)(H4,124,125,138)(H4,126,127,139)(H4,128,129,140)(H4,130,131,141)(H4,132,133,142)(H3,134,143,183)(H3,135,144,184)/t81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92+,93+,94-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 19n/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from CXCR4 expressed in CHO cells


Bioorg Med Chem Lett 20: 5853-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.106
BindingDB Entry DOI: 10.7270/Q2TX3FKH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50327302
PNG
(CHEMBL1256530 | CHEMBL1256583)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H]-1-[#6]-[#16]-[#16]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-c2ccc(F)cc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-2-[#6]-[#6]-[#6](-[#6]-[#6]-2)-[#7]-[#6](=O)-[#6](=O)-[#7]-c2ccc(Cl)cc2)-[#6](=O)-[#7]-2-[#6]-[#6]-[#6]-[#6@H]-2-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#6](=O)-[#7]-1)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C122H179ClFN39O23S2/c123-77-38-42-79(43-39-77)147-113(182)114(183)148-80-50-63-162(64-51-80)61-10-4-2-1-3-8-52-138-97(166)48-49-98(167)139-53-9-7-21-90-115(184)163-62-18-29-96(163)112(181)159-92(67-72-33-46-82(165)47-34-72)108(177)155-85(24-13-56-142-118(130)131)102(171)153-89(28-17-60-146-122(137)186)106(175)160-94(110(179)149-83(99(125)168)22-11-54-140-116(126)127)69-187-188-70-95(111(180)158-91(66-71-31-44-81(164)45-32-71)107(176)154-86(27-16-59-145-121(136)185)103(172)151-87(104(173)156-90)25-14-57-143-119(132)133)161-109(178)93(68-73-30-35-74-19-5-6-20-76(74)65-73)157-105(174)88(26-15-58-144-120(134)135)152-101(170)84(23-12-55-141-117(128)129)150-100(169)75-36-40-78(124)41-37-75/h5-6,19-20,30-47,65,80,83-96,164-165H,1-4,7-18,21-29,48-64,66-70H2,(H2,125,168)(H,138,166)(H,139,167)(H,147,182)(H,148,183)(H,149,179)(H,150,169)(H,151,172)(H,152,170)(H,153,171)(H,154,176)(H,155,177)(H,156,173)(H,157,174)(H,158,180)(H,159,181)(H,160,175)(H,161,178)(H4,126,127,140)(H4,128,129,141)(H4,130,131,142)(H4,132,133,143)(H4,134,135,144)(H3,136,145,185)(H3,137,146,186)/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94+,95+,96-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 5.90n/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from CXCR4 expressed in CHO cells


Bioorg Med Chem Lett 20: 5853-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.106
BindingDB Entry DOI: 10.7270/Q2TX3FKH
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50094287
PNG
(4-Amino-1-(5-ethynyl-4-hydroxy-5-hydroxymethyl-tet...)
Show SMILES Nc1nc(=O)n(cc1F)[C@H]1C[C@@H](O)[C@@](CO)(O1)C#C
Show InChI InChI=1S/C11H12FN3O4/c1-2-11(5-16)7(17)3-8(19-11)15-4-6(12)9(13)14-10(15)18/h1,4,7-8,16-17H,3,5H2,(H2,13,14,18)/t7-,8-,11-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/an/an/a 9n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 MDR using MAGI assay


J Med Chem 43: 4516-25 (2000)


BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50094279
PNG
(2-Ethynyl-2-hydroxymethyl-5-purin-9-yl-tetrahydro-...)
Show SMILES OC[C@]1(O[C@H](C[C@H]1O)n1cnc2cncnc12)C#C
Show InChI InChI=1S/C12H12N4O3/c1-2-12(5-17)9(18)3-10(19-12)16-7-15-8-4-13-6-14-11(8)16/h1,4,6-7,9-10,17-18H,3,5H2/t9-,10-,12-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 1.45E+5n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 MDR using MAGI assay


J Med Chem 43: 4516-25 (2000)


BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50002692
PNG
((AZT) 1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-...)
Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Patents

PubMed
n/an/an/an/a 2.49E+4n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 MDR using MAGI assay


J Med Chem 43: 4516-25 (2000)


BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50094288
PNG
(5-(2,6-Diamino-purin-9-yl)-2-ethynyl-2-hydroxymeth...)
Show SMILES Nc1nc(N)c2ncn([C@H]3C[C@@H](O)[C@@](CO)(O3)C#C)c2n1
Show InChI InChI=1S/C12H14N6O3/c1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(13)16-11(14)17-10(8)18/h1,5-7,19-20H,3-4H2,(H4,13,14,16,17)/t6-,7-,12-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/an/an/a 1.30n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 MDR using MAGI assay


J Med Chem 43: 4516-25 (2000)


BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50094281
PNG
(1-(5-Ethynyl-4-hydroxy-5-hydroxymethyl-tetrahydro-...)
Show SMILES Cc1cn([C@H]2C[C@@H](O)[C@@](CO)(O2)C#C)c(=O)[nH]c1=O
Show InChI InChI=1S/C12H14N2O5/c1-3-12(6-15)8(16)4-9(19-12)14-5-7(2)10(17)13-11(14)18/h1,5,8-9,15-16H,4,6H2,2H3,(H,13,17,18)/t8-,9-,12-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 240n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 MDR using MAGI assay


J Med Chem 43: 4516-25 (2000)


BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50094282
PNG
(2-Amino-9-(5-ethynyl-4-hydroxy-5-hydroxymethyl-tet...)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@@H](O)[C@@](CO)(O1)C#C
Show InChI InChI=1S/C12H13N5O4/c1-2-12(4-18)6(19)3-7(21-12)17-5-14-8-9(17)15-11(13)16-10(8)20/h1,5-7,18-19H,3-4H2,(H3,13,15,16,20)/t6-,7-,12-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 5.40n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 MDR using MAGI assay


J Med Chem 43: 4516-25 (2000)


BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50094295
PNG
(9-(5-Ethynyl-4-hydroxy-5-hydroxymethyl-tetrahydro-...)
Show SMILES OC[C@]1(O[C@H](C[C@H]1O)n1cnc2c1nc[nH]c2=O)C#C
Show InChI InChI=1S/C12H12N4O4/c1-2-12(4-17)7(18)3-8(20-12)16-6-15-9-10(16)13-5-14-11(9)19/h1,5-8,17-18H,3-4H2,(H,13,14,19)/t7-,8-,12-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 650n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 MDR using MAGI assay


J Med Chem 43: 4516-25 (2000)


BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50094286
PNG
(4-Amino-1-(5-ethynyl-4-hydroxy-5-hydroxymethyl-tet...)
Show SMILES Nc1ccn([C@H]2C[C@@H](O)[C@@](CO)(O2)C#C)c(=O)n1
Show InChI InChI=1S/C11H13N3O4/c1-2-11(6-15)7(16)5-9(18-11)14-4-3-8(12)13-10(14)17/h1,3-4,7,9,15-16H,5-6H2,(H2,12,13,17)/t7-,9-,11-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/an/an/a 1.5n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 MDR using MAGI assay


J Med Chem 43: 4516-25 (2000)


BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50094285
PNG
(1-(5-Ethynyl-4-hydroxy-5-hydroxymethyl-tetrahydro-...)
Show SMILES OC[C@]1(O[C@H](C[C@H]1O)n1cc(I)c(=O)[nH]c1=O)C#C
Show InChI InChI=1S/C11H11IN2O5/c1-2-11(5-15)7(16)3-8(19-11)14-4-6(12)9(17)13-10(14)18/h1,4,7-8,15-16H,3,5H2,(H,13,17,18)/t7-,8-,11-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 620n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 MDR using MAGI assay


J Med Chem 43: 4516-25 (2000)


BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50094278
PNG
(4-Amino-1-(5-ethynyl-4-hydroxy-5-hydroxymethyl-tet...)
Show SMILES Cc1cn([C@H]2C[C@@H](O)[C@@](CO)(O2)C#C)c(=O)nc1N
Show InChI InChI=1S/C12H15N3O4/c1-3-12(6-16)8(17)4-9(19-12)15-5-7(2)10(13)14-11(15)18/h1,5,8-9,16-17H,4,6H2,2H3,(H2,13,14,18)/t8-,9-,12-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 4.5n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 MDR using MAGI assay


J Med Chem 43: 4516-25 (2000)


BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50094284
PNG
(5-(6-Amino-purin-9-yl)-2-ethynyl-2-hydroxymethyl-t...)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1C[C@@H](O)[C@@](CO)(O1)C#C
Show InChI InChI=1S/C12H13N5O3/c1-2-12(4-18)7(19)3-8(20-12)17-6-16-9-10(13)14-5-15-11(9)17/h1,5-8,18-19H,3-4H2,(H2,13,14,15)/t7-,8-,12-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 5.40n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 MDR using MAGI assay


J Med Chem 43: 4516-25 (2000)


BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50369747
PNG
(CHEMBL607878)
Show SMILES NC1NC(=O)N(C=C1)C1O[C@@](CO)(C#C)[C@@H](O)[C@@H]1O |r,c:6|
Show InChI InChI=1S/C11H15N3O5/c1-2-11(5-15)8(17)7(16)9(19-11)14-4-3-6(12)13-10(14)18/h1,3-4,6-9,15-17H,5,12H2,(H,13,18)/t6?,7-,8-,9?,11+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 7.80n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 MDR using MAGI assay


J Med Chem 43: 4516-25 (2000)


BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50094278
PNG
(4-Amino-1-(5-ethynyl-4-hydroxy-5-hydroxymethyl-tet...)
Show SMILES Cc1cn([C@H]2C[C@@H](O)[C@@](CO)(O2)C#C)c(=O)nc1N
Show InChI InChI=1S/C12H15N3O4/c1-3-12(6-16)8(17)4-9(19-12)15-5-7(2)10(13)14-11(15)18/h1,5,8-9,16-17H,4,6H2,2H3,(H2,13,14,18)/t8-,9-,12-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 11n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)


BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50409049
PNG
(CHEMBL607510)
Show SMILES CC1=CN(C2O[C@@](CO)(C#C)[C@@H](O)[C@@H]2O)C(=O)NC1O |r,t:1|
Show InChI InChI=1S/C12H16N2O6/c1-3-12(5-15)8(17)7(16)10(20-12)14-4-6(2)9(18)13-11(14)19/h1,4,7-10,15-18H,5H2,2H3,(H,13,19)/t7-,8-,9?,10?,12+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a>3.50E+5n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)


BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50094282
PNG
(2-Amino-9-(5-ethynyl-4-hydroxy-5-hydroxymethyl-tet...)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@@H](O)[C@@](CO)(O1)C#C
Show InChI InChI=1S/C12H13N5O4/c1-2-12(4-18)6(19)3-7(21-12)17-5-14-8-9(17)15-11(13)16-10(8)20/h1,5-7,18-19H,3-4H2,(H3,13,15,16,20)/t6-,7-,12-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 1.40n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)


BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50094281
PNG
(1-(5-Ethynyl-4-hydroxy-5-hydroxymethyl-tetrahydro-...)
Show SMILES Cc1cn([C@H]2C[C@@H](O)[C@@](CO)(O2)C#C)c(=O)[nH]c1=O
Show InChI InChI=1S/C12H14N2O5/c1-3-12(6-15)8(16)4-9(19-12)14-5-7(2)10(17)13-11(14)18/h1,5,8-9,15-16H,4,6H2,2H3,(H,13,17,18)/t8-,9-,12-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 610n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)


BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50409050
PNG
(CHEMBL336888)
Show SMILES Nc1nc(=O)n(cc1Br)[C@H]1C[C@@H](O)[C@@](CO)(O1)C#C
Show InChI InChI=1S/C11H12BrN3O4/c1-2-11(5-16)7(17)3-8(19-11)15-4-6(12)9(13)14-10(15)18/h1,4,7-8,16-17H,3,5H2,(H2,13,14,18)/t7-,8-,11-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a>1.00E+5n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)


BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50409051
PNG
(CHEMBL142007)
Show SMILES OC[C@]1(O[C@H](C[C@H]1O)n1cc(Cl)c(=O)[nH]c1=O)C#C
Show InChI InChI=1S/C11H11ClN2O5/c1-2-11(5-15)7(16)3-8(19-11)14-4-6(12)9(17)13-10(14)18/h1,4,7-8,15-16H,3,5H2,(H,13,17,18)/t7-,8-,11-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 6.00E+3n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)


BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50094286
PNG
(4-Amino-1-(5-ethynyl-4-hydroxy-5-hydroxymethyl-tet...)
Show SMILES Nc1ccn([C@H]2C[C@@H](O)[C@@](CO)(O2)C#C)c(=O)n1
Show InChI InChI=1S/C11H13N3O4/c1-2-11(6-15)7(16)5-9(18-11)14-4-3-8(12)13-10(14)17/h1,3-4,7,9,15-16H,5-6H2,(H2,12,13,17)/t7-,9-,11-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/an/an/a 4.80n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)


BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50094285
PNG
(1-(5-Ethynyl-4-hydroxy-5-hydroxymethyl-tetrahydro-...)
Show SMILES OC[C@]1(O[C@H](C[C@H]1O)n1cc(I)c(=O)[nH]c1=O)C#C
Show InChI InChI=1S/C11H11IN2O5/c1-2-11(5-15)7(16)3-8(19-11)14-4-6(12)9(17)13-10(14)18/h1,4,7-8,15-16H,3,5H2,(H,13,17,18)/t7-,8-,11-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 340n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)


BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50409052
PNG
(CHEMBL141512)
Show SMILES Nc1nc(=O)n(cc1Cl)[C@H]1C[C@@H](O)[C@@](CO)(O1)C#C
Show InChI InChI=1S/C11H12ClN3O4/c1-2-11(5-16)7(17)3-8(19-11)15-4-6(12)9(13)14-10(15)18/h1,4,7-8,16-17H,3,5H2,(H2,13,14,18)/t7-,8-,11-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a>1.00E+5n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)


BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50094279
PNG
(2-Ethynyl-2-hydroxymethyl-5-purin-9-yl-tetrahydro-...)
Show SMILES OC[C@]1(O[C@H](C[C@H]1O)n1cnc2cncnc12)C#C
Show InChI InChI=1S/C12H12N4O3/c1-2-12(5-17)9(18)3-10(19-12)16-7-15-8-4-13-6-14-11(8)16/h1,4,6-7,9-10,17-18H,3,5H2/t9-,10-,12-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 1.17E+5n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)


BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50409053
PNG
(CHEMBL140839)
Show SMILES OC[C@]1(O[C@H](C[C@H]1O)n1cc(F)c(=O)[nH]c1=O)C#C
Show InChI InChI=1S/C11H11FN2O5/c1-2-11(5-15)7(16)3-8(19-11)14-4-6(12)9(17)13-10(14)18/h1,4,7-8,15-16H,3,5H2,(H,13,17,18)/t7-,8-,11-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a>1.00E+4n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)


BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50409054
PNG
(CHEMBL138501)
Show SMILES OC[C@]1(O[C@H](C[C@H]1O)n1ccc(=O)[nH]c1=O)C#C
Show InChI InChI=1S/C11H12N2O5/c1-2-11(6-14)7(15)5-9(18-11)13-4-3-8(16)12-10(13)17/h1,3-4,7,9,14-15H,5-6H2,(H,12,16,17)/t7-,9-,11-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a>1.00E+5n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)


BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50409055
PNG
(CHEMBL343089)
Show SMILES CCc1cn([C@H]2C[C@@H](O)[C@@](CO)(O2)C#C)c(=O)[nH]c1=O
Show InChI InChI=1S/C13H16N2O5/c1-3-8-6-15(12(19)14-11(8)18)10-5-9(17)13(4-2,7-16)20-10/h2,6,9-10,16-17H,3,5,7H2,1H3,(H,14,18,19)/t9-,10-,13-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a>3.60E+5n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)


BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50094287
PNG
(4-Amino-1-(5-ethynyl-4-hydroxy-5-hydroxymethyl-tet...)
Show SMILES Nc1nc(=O)n(cc1F)[C@H]1C[C@@H](O)[C@@](CO)(O1)C#C
Show InChI InChI=1S/C11H12FN3O4/c1-2-11(5-16)7(17)3-8(19-11)15-4-6(12)9(13)14-10(15)18/h1,4,7-8,16-17H,3,5H2,(H2,13,14,18)/t7-,8-,11-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/an/an/a 30n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)


BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50409056
PNG
(CHEMBL141617)
Show SMILES OC[C@]1(O[C@H](C[C@H]1O)n1cc(Br)c(=O)[nH]c1=O)C#C
Show InChI InChI=1S/C11H11BrN2O5/c1-2-11(5-15)7(16)3-8(19-11)14-4-6(12)9(17)13-10(14)18/h1,4,7-8,15-16H,3,5H2,(H,13,17,18)/t7-,8-,11-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 2.30E+3n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)


BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50094295
PNG
(9-(5-Ethynyl-4-hydroxy-5-hydroxymethyl-tetrahydro-...)
Show SMILES OC[C@]1(O[C@H](C[C@H]1O)n1cnc2c1nc[nH]c2=O)C#C
Show InChI InChI=1S/C12H12N4O4/c1-2-12(4-17)7(18)3-8(20-12)16-6-15-9-10(16)13-5-14-11(9)19/h1,5-8,17-18H,3-4H2,(H,13,14,19)/t7-,8-,12-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 150n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)


BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50369747
PNG
(CHEMBL607878)
Show SMILES NC1NC(=O)N(C=C1)C1O[C@@](CO)(C#C)[C@@H](O)[C@@H]1O |r,c:6|
Show InChI InChI=1S/C11H15N3O5/c1-2-11(5-15)8(17)7(16)9(19-11)14-4-3-6(12)13-10(14)18/h1,3-4,6-9,15-17H,5,12H2,(H,13,18)/t6?,7-,8-,9?,11+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 4.80n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)


BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50094288
PNG
(5-(2,6-Diamino-purin-9-yl)-2-ethynyl-2-hydroxymeth...)
Show SMILES Nc1nc(N)c2ncn([C@H]3C[C@@H](O)[C@@](CO)(O3)C#C)c2n1
Show InChI InChI=1S/C12H14N6O3/c1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(13)16-11(14)17-10(8)18/h1,5-7,19-20H,3-4H2,(H4,13,14,16,17)/t6-,7-,12-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/an/an/a 0.300n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)


BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50002692
PNG
((AZT) 1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-...)
Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Patents

PubMed
n/an/an/an/a 38n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)


BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50094284
PNG
(5-(6-Amino-purin-9-yl)-2-ethynyl-2-hydroxymethyl-t...)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1C[C@@H](O)[C@@](CO)(O1)C#C
Show InChI InChI=1S/C12H13N5O3/c1-2-12(4-18)7(19)3-8(20-12)17-6-16-9-10(13)14-5-15-11(9)17/h1,5-8,18-19H,3-4H2,(H2,13,14,15)/t7-,8-,12-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 12n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)


BindingDB Entry DOI: 10.7270/Q2GM881Z
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50327300
PNG
(CHEMBL1256528)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6](-[#7]-[#6](=O)-[#6@H]-1-[#6]-[#16]-[#16]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-c2ccc(F)cc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#7]-2-[#6]-[#6]-[#6](-[#6]-[#6]-2)-[#7]-[#6](=O)-[#6](=O)-[#7]-c2ccc(Cl)cc2)-[#6](=O)-[#7]-2-[#6]-[#6]-[#6]-[#6@H]-2-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#6](=O)-[#7]-1)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C118H171ClFN39O23S2/c119-73-34-38-75(39-35-73)143-109(178)110(179)144-76-46-59-158(60-47-76)57-6-5-49-135-94(163)45-44-93(162)134-48-4-3-17-86-111(180)159-58-14-25-92(159)108(177)155-88(63-68-29-42-78(161)43-30-68)104(173)151-81(20-9-52-138-114(126)127)98(167)149-85(24-13-56-142-118(133)182)102(171)156-90(106(175)145-79(95(121)164)18-7-50-136-112(122)123)65-183-184-66-91(107(176)154-87(62-67-27-40-77(160)41-28-67)103(172)150-82(23-12-55-141-117(132)181)99(168)147-83(100(169)152-86)21-10-53-139-115(128)129)157-105(174)89(64-69-26-31-70-15-1-2-16-72(70)61-69)153-101(170)84(22-11-54-140-116(130)131)148-97(166)80(19-8-51-137-113(124)125)146-96(165)71-32-36-74(120)37-33-71/h1-2,15-16,26-43,61,76,79-92,160-161H,3-14,17-25,44-60,62-66H2,(H2,121,164)(H,134,162)(H,135,163)(H,143,178)(H,144,179)(H,145,175)(H,146,165)(H,147,168)(H,148,166)(H,149,167)(H,150,172)(H,151,173)(H,152,169)(H,153,170)(H,154,176)(H,155,177)(H,156,171)(H,157,174)(H4,122,123,136)(H4,124,125,137)(H4,126,127,138)(H4,128,129,139)(H4,130,131,140)(H3,132,141,181)(H3,133,142,182)/t79?,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90+,91+,92-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 4.40n/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from CXCR4 expressed in CHO cells


Bioorg Med Chem Lett 20: 5853-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.106
BindingDB Entry DOI: 10.7270/Q2TX3FKH
More data for this
Ligand-Target Pair