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Compile Data Set for Download or QSAR

Found 276 hits with Last Name = 'mccammon' and Initial = 'ja'   
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
Adenosine deaminase


(Homo sapiens (Human))
BDBM50407749
PNG
(CHEMBL2112110)
Show SMILES OC[C@@H]1O[C@@H](C[C@H]1O)n1cnc2[C@H](O)CCC=Nc12 |c:17|
Show InChI InChI=1S/C12H17N3O4/c16-5-9-8(18)4-10(19-9)15-6-14-11-7(17)2-1-3-13-12(11)15/h3,6-10,16-18H,1-2,4-5H2/t7-,8-,9+,10+/m1/s1
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0.00250n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity towards Adenosine deaminase


J Med Chem 39: 277-84 (1996)


Article DOI: 10.1021/jm9505674
BindingDB Entry DOI: 10.7270/Q2ZS2X6V
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (Human))
BDBM50369126
PNG
(CONFORMYCIN)
Show SMILES OC[C@@H]1OC([C@@H](O)[C@H]1O)n1cnc2[C@H](O)CCC=Nc12 |r,c:18|
Show InChI InChI=1S/C12H17N3O5/c16-4-7-9(18)10(19)12(20-7)15-5-14-8-6(17)2-1-3-13-11(8)15/h3,5-7,9-10,12,16-19H,1-2,4H2/t6-,7+,9+,10+,12?/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity towards Adenosine deaminase


J Med Chem 39: 277-84 (1996)


Article DOI: 10.1021/jm9505674
BindingDB Entry DOI: 10.7270/Q2ZS2X6V
More data for this
Ligand-Target Pair
(E)-1-hydroxy-2-methyl-but-2-enyl 4-diphosphate reductase (IspH)


(Pseudomonas aeruginosa)
BDBM228817
PNG
(IspH inhibitor, 8)
Show SMILES CCN1CCN2C(C1)C1(Cc3cc(N)ccc23)C(=O)NC(=O)NC1=O
Show InChI InChI=1/C17H21N5O3/c1-2-21-5-6-22-12-4-3-11(18)7-10(12)8-17(13(22)9-21)14(23)19-16(25)20-15(17)24/h3-4,7,13H,2,5-6,8-9,18H2,1H3,(H2,19,20,23,24,25)
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500n/an/an/an/an/an/an/an/a



University of Illinois



Assay Description
In order to find new inhibitors, we carried out in silico screening of AaIspH and EcIspH using ZINC and National Cancer Institute (NCI) libraries and...


Chembiochem 18: 914-920 (2017)


Article DOI: 10.1002/cbic.201700052
BindingDB Entry DOI: 10.7270/Q27S7MNB
More data for this
Ligand-Target Pair
(E)-1-hydroxy-2-methyl-but-2-enyl 4-diphosphate reductase (IspH)


(Aquifex aeolicus)
BDBM228818
PNG
(8-Amino-3-benzyl-2,3,4,4 a-tetrahydro-1,2'H,6H...)
Show SMILES Nc1ccc2N3CCN(Cc4ccccc4)CC3C3(Cc2c1)C(=O)NC(=O)NC3=O
Show InChI InChI=1/C22H23N5O3/c23-16-6-7-17-15(10-16)11-22(19(28)24-21(30)25-20(22)29)18-13-26(8-9-27(17)18)12-14-4-2-1-3-5-14/h1-7,10,18H,8-9,11-13,23H2,(H2,24,25,28,29,30)
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700n/an/an/an/an/an/an/an/a



University of Illinois



Assay Description
In order to find new inhibitors, we carried out in silico screening of AaIspH and EcIspH using ZINC and National Cancer Institute (NCI) libraries and...


Chembiochem 18: 914-920 (2017)


Article DOI: 10.1002/cbic.201700052
BindingDB Entry DOI: 10.7270/Q27S7MNB
More data for this
Ligand-Target Pair
(E)-1-hydroxy-2-methyl-but-2-enyl 4-diphosphate reductase (IspH)


(Escherichia coli (Enterobacteria))
BDBM228818
PNG
(8-Amino-3-benzyl-2,3,4,4 a-tetrahydro-1,2'H,6H...)
Show SMILES Nc1ccc2N3CCN(Cc4ccccc4)CC3C3(Cc2c1)C(=O)NC(=O)NC3=O
Show InChI InChI=1/C22H23N5O3/c23-16-6-7-17-15(10-16)11-22(19(28)24-21(30)25-20(22)29)18-13-26(8-9-27(17)18)12-14-4-2-1-3-5-14/h1-7,10,18H,8-9,11-13,23H2,(H2,24,25,28,29,30)
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3.00E+3n/an/an/an/an/an/an/an/a



University of Illinois



Assay Description
In order to find new inhibitors, we carried out in silico screening of AaIspH and EcIspH using ZINC and National Cancer Institute (NCI) libraries and...


Chembiochem 18: 914-920 (2017)


Article DOI: 10.1002/cbic.201700052
BindingDB Entry DOI: 10.7270/Q27S7MNB
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50057418
PNG
(CHEMBL3326435)
Show SMILES On1ccc(cc1=S)C(F)(F)F
Show InChI InChI=1S/C6H4F3NOS/c7-6(8,9)4-1-2-10(11)5(12)3-4/h1-3,11H
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1.40E+4n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...


J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50057411
PNG
(CHEMBL3326430)
Show SMILES Cc1ccn(O)c(=S)c1
Show InChI InChI=1S/C6H7NOS/c1-5-2-3-7(8)6(9)4-5/h2-4,8H,1H3
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3.80E+4n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...


J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50057412
PNG
(CHEMBL3326429)
Show SMILES Cc1cccn(O)c1=S
Show InChI InChI=1S/C6H7NOS/c1-5-3-2-4-7(8)6(5)9/h2-4,8H,1H3
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4.80E+4n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...


J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50057406
PNG
(CHEMBL3326434)
Show SMILES On1cccc(c1=S)C(F)(F)F
Show InChI InChI=1S/C6H4F3NOS/c7-6(8,9)4-2-1-3-10(11)5(4)12/h1-3,11H
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6.40E+4n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...


J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50057410
PNG
(CHEMBL3326431)
Show SMILES Cc1ccc(=S)n(O)c1
Show InChI InChI=1S/C6H7NOS/c1-5-2-3-6(9)7(8)4-5/h2-4,8H,1H3
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2.60E+5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...


J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50057417
PNG
(CHEMBL3326436)
Show SMILES On1cc(ccc1=S)C(F)(F)F
Show InChI InChI=1S/C6H4F3NOS/c7-6(8,9)4-1-2-5(12)10(11)3-4/h1-3,11H
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2.70E+5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...


J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM60985
PNG
(1-hydroxy-2-pyridinethione | 1-hydroxypyridine-2-t...)
Show SMILES On1ccccc1=S
Show InChI InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H
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5.10E+5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...


J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50057408
PNG
(CHEMBL3326433)
Show SMILES Cc1cc(C)n(O)c(=S)c1
Show InChI InChI=1S/C7H9NOS/c1-5-3-6(2)8(9)7(10)4-5/h3-4,9H,1-2H3
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9.50E+5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...


J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50057414
PNG
(CHEMBL3326439)
Show SMILES On1c2ccccc2ccc1=S
Show InChI InChI=1S/C9H7NOS/c11-10-8-4-2-1-3-7(8)5-6-9(10)12/h1-6,11H
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9.50E+5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...


J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50057415
PNG
(CHEMBL3326438)
Show SMILES On1ccc2ccccc2c1=S
Show InChI InChI=1S/C9H7NOS/c11-10-6-5-7-3-1-2-4-8(7)9(10)12/h1-6,11H
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2.30E+6n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...


J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50057409
PNG
(CHEMBL3326432)
Show SMILES Cc1cccc(=S)n1O
Show InChI InChI=1S/C6H7NOS/c1-5-3-2-4-6(9)7(5)8/h2-4,8H,1H3
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2.30E+6n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...


J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50057416
PNG
(CHEMBL3326437)
Show SMILES On1c(cccc1=S)C(F)(F)F
Show InChI InChI=1S/C6H4F3NOS/c7-6(8,9)4-2-1-3-5(12)10(4)11/h1-3,11H
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>1.00E+7n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...


J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM82186
PNG
(AM-5)
Show SMILES Cc1cc(=O)c(O)c(o1)C(=O)NCc1ccc(cc1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C21H16N2O4/c1-13-10-18(24)19(25)20(27-13)21(26)23-12-15-4-8-17(9-5-15)16-6-2-14(11-22)3-7-16/h2-10,25H,12H2,1H3,(H,23,26)
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n/an/a 10n/an/an/an/an/an/a



University of California at San Diego



Assay Description
Inhibition assay using matrix metalloproteinases.


Chem Biol Drug Des 78: 191-8 (2011)


Article DOI: 10.1111/j.1747-0285.2011.01148.x
BindingDB Entry DOI: 10.7270/Q2KD1WDJ
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50264772
PNG
(3-Hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic aci...)
Show SMILES Cc1cc(=O)c(O)c(o1)C(=O)NCc1ccc(cc1)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C26H21NO4/c1-17-15-23(28)24(29)25(31-17)26(30)27-16-18-7-9-20(10-8-18)22-13-11-21(12-14-22)19-5-3-2-4-6-19/h2-15,29H,16H2,1H3,(H,27,30)
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n/an/a 19n/an/an/an/an/an/a



University of California at San Diego



Assay Description
Inhibition assay using matrix metalloproteinases.


Chem Biol Drug Des 78: 191-8 (2011)


Article DOI: 10.1111/j.1747-0285.2011.01148.x
BindingDB Entry DOI: 10.7270/Q2KD1WDJ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM7501
PNG
(4-{(Z)-[4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-3...)
Show SMILES CN1CCC(CC1)c1c2O\C(=C/c3ccc(cc3)S(N)(=O)=O)C(=O)c2c(O)cc1O
Show InChI InChI=1S/C21H22N2O6S/c1-23-8-6-13(7-9-23)18-15(24)11-16(25)19-20(26)17(29-21(18)19)10-12-2-4-14(5-3-12)30(22,27)28/h2-5,10-11,13,24-25H,6-9H2,1H3,(H2,22,27,28)/b17-10-
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n/an/a 30n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Cyclin-dependent kinase 2 (CDK2)


J Med Chem 46: 3314-25 (2003)


Article DOI: 10.1021/jm0205043
BindingDB Entry DOI: 10.7270/Q2RB7406
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153301
PNG
(BPH-1463)
Show SMILES CCCCCCCCOC(CC=C)\C=C\C(=O)Nc1ccc(F)cc1C(O)=O
Show InChI InChI=1/C22H30FNO4/c1-3-5-6-7-8-9-15-28-18(10-4-2)12-14-21(25)24-20-13-11-17(23)16-19(20)22(26)27/h4,11-14,16,18H,2-3,5-10,15H2,1H3,(H,24,25)(H,26,27)/b14-12+
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n/an/a 31n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153302
PNG
(BPH-948)
Show SMILES CCCCCCCCCCCCCCSc1ccccc1C(O)=O
Show InChI InChI=1S/C21H34O2S/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-24-20-17-14-13-16-19(20)21(22)23/h13-14,16-17H,2-12,15,18H2,1H3,(H,22,23)
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n/an/a 36n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153303
PNG
(BPH-1256)
Show SMILES CCCCCCCCCCOc1cccc(c1)C(=O)Nc1ccc(cc1C(O)=O)S(N)(=O)=O
Show InChI InChI=1S/C24H32N2O6S/c1-2-3-4-5-6-7-8-9-15-32-19-12-10-11-18(16-19)23(27)26-22-14-13-20(33(25,30)31)17-21(22)24(28)29/h10-14,16-17H,2-9,15H2,1H3,(H,26,27)(H,28,29)(H2,25,30,31)
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n/an/a 41n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153304
PNG
(BPH-1477)
Show SMILES CCCCCCCCO\C(=C\CC(=O)Nc1ccc(OC(F)(F)F)cc1C(O)=O)\C=C/C
Show InChI InChI=1S/C23H30F3NO5/c1-3-5-6-7-8-9-15-31-17(10-4-2)12-14-21(28)27-20-13-11-18(32-23(24,25)26)16-19(20)22(29)30/h4,10-13,16H,3,5-9,14-15H2,1-2H3,(H,27,28)(H,29,30)/b10-4-,17-12+
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n/an/a 43n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153305
PNG
(BPH-1264)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1ccc(Br)cc1C(O)=O
Show InChI InChI=1S/C22H26BrNO4/c1-2-3-4-5-6-7-13-28-18-10-8-9-16(14-18)21(25)24-20-12-11-17(23)15-19(20)22(26)27/h8-12,14-15H,2-7,13H2,1H3,(H,24,25)(H,26,27)
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n/an/a 68n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153306
PNG
(BPH-1247)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1ccc(cc1C(O)=O)N(=O)=O
Show InChI InChI=1S/C22H26N2O6/c1-2-3-4-5-6-7-13-30-18-10-8-9-16(14-18)21(25)23-20-12-11-17(24(28)29)15-19(20)22(26)27/h8-12,14-15H,2-7,13H2,1H3,(H,23,25)(H,26,27)
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n/an/a 119n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50073630
PNG
(2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acryloyloxy]...)
Show SMILES OC(=O)C(OC(=O)\C=C\c1ccc(O)c(O)c1)C(OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O
Show InChI InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+
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n/an/a 130n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153307
PNG
(BPH-1167)
Show SMILES CCCCCCCOc1cccc(c1)C(=O)Nc1ccccc1C(O)=O
Show InChI InChI=1S/C21H25NO4/c1-2-3-4-5-8-14-26-17-11-9-10-16(15-17)20(23)22-19-13-7-6-12-18(19)21(24)25/h6-7,9-13,15H,2-5,8,14H2,1H3,(H,22,23)(H,24,25)
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n/an/a 133n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153308
PNG
(BPH-1467)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1cc(ccc1C(O)=O)S(C)(=O)=O
Show InChI InChI=1S/C23H29NO6S/c1-3-4-5-6-7-8-14-30-18-11-9-10-17(15-18)22(25)24-21-16-19(31(2,28)29)12-13-20(21)23(26)27/h9-13,15-16H,3-8,14H2,1-2H3,(H,24,25)(H,26,27)
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n/an/a 138n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50073630
PNG
(2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acryloyloxy]...)
Show SMILES OC(=O)C(OC(=O)\C=C\c1ccc(O)c(O)c1)C(OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O
Show InChI InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+
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n/an/a 150n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153309
PNG
(BPH-1466)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1ccc(Cl)cc1C(O)=O
Show InChI InChI=1S/C22H26ClNO4/c1-2-3-4-5-6-7-13-28-18-10-8-9-16(14-18)21(25)24-20-12-11-17(23)15-19(20)22(26)27/h8-12,14-15H,2-7,13H2,1H3,(H,24,25)(H,26,27)
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n/an/a 156n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153310
PNG
(BPH-1461)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1cccc(C(O)=O)c1C(O)O
Show InChI InChI=1S/C23H29NO6/c1-2-3-4-5-6-7-14-30-17-11-8-10-16(15-17)21(25)24-19-13-9-12-18(22(26)27)20(19)23(28)29/h8-13,15,23,28-29H,2-7,14H2,1H3,(H,24,25)(H,26,27)
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n/an/a 164n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153311
PNG
(BPH-1294 | BPH-1296)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1cc(OC)c(OC)cc1C(O)=O
Show InChI InChI=1S/C24H31NO6/c1-4-5-6-7-8-9-13-31-18-12-10-11-17(14-18)23(26)25-20-16-22(30-3)21(29-2)15-19(20)24(27)28/h10-12,14-16H,4-9,13H2,1-3H3,(H,25,26)(H,27,28)
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n/an/a 205n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Tuberculosinyl adenosine synthase (Rv3378c)


(Mycobacterium tuberculosis H37Rv)
BDBM25288
PNG
(BPH-629 | [1-hydroxy-2-(3-{8-oxatricyclo[7.4.0.0^{...)
Show SMILES OC(Cc1cccc(c1)-c1cccc2c1oc1ccccc21)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C20H18O8P2/c21-20(29(22,23)24,30(25,26)27)12-13-5-3-6-14(11-13)15-8-4-9-17-16-7-1-2-10-18(16)28-19(15)17/h1-11,21H,12H2,(H2,22,23,24)(H2,25,26,27)
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n/an/a 210n/an/an/an/an/an/a



University of California San Diego



Assay Description
For inhibition assay of Rv3378c, using tuberculosinyl diphosphate and adenosine as substrates, a mixture of 100 M TPP, 100 M adenosine,75 g/mL Rv3...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153312
PNG
(BPH-1432)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1cccc(c1)P(O)(O)=O
Show InChI InChI=1S/C21H28NO5P/c1-2-3-4-5-6-7-14-27-19-12-8-10-17(15-19)21(23)22-18-11-9-13-20(16-18)28(24,25)26/h8-13,15-16H,2-7,14H2,1H3,(H,22,23)(H2,24,25,26)
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n/an/a 210n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50241504
PNG
(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic aci...)
Show SMILES Cc1cc(=O)c(O)c(o1)C(=O)NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H17NO4/c1-13-11-17(22)18(23)19(25-13)20(24)21-12-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-11,23H,12H2,1H3,(H,21,24)
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n/an/a 240n/an/an/an/an/an/a



University of California at San Diego



Assay Description
Inhibition assay using matrix metalloproteinases.


Chem Biol Drug Des 78: 191-8 (2011)


Article DOI: 10.1111/j.1747-0285.2011.01148.x
BindingDB Entry DOI: 10.7270/Q2KD1WDJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50056908
PNG
((1R,3R,4S,5R)-3,4-Bis-[(E)-3-(3,4-dihydroxy-phenyl...)
Show SMILES O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O |r|
Show InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
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n/an/a 250n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153313
PNG
(BPH-1455)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)Nc1cc(F)c(F)cc1C(O)=O
Show InChI InChI=1S/C22H25F2NO4/c1-2-3-4-5-6-7-11-29-16-10-8-9-15(12-16)21(26)25-20-14-19(24)18(23)13-17(20)22(27)28/h8-10,12-14H,2-7,11H2,1H3,(H,25,26)(H,27,28)
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n/an/a 279n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50088352
PNG
(4-Dimethylamino-3,6,12-trihydroxy-6,10-dimethyl-1,...)
Show SMILES CN(C)[C@H]1[C@@H]2C[C@H]3C(C(=O)C2C(=O)C(C(=O)NCN2CCN(CC2)C(N)=NC(N)=N)C1=O)C(=O)c1c(C)cccc1C3(C)O |w:26.28|
Show InChI InChI=1S/C30H40N8O6/c1-14-6-5-7-16-18(14)23(39)20-17(30(16,2)44)12-15-19(24(20)40)25(41)21(26(42)22(15)36(3)4)27(43)34-13-37-8-10-38(11-9-37)29(33)35-28(31)32/h5-7,15,17,19-22,44H,8-13H2,1-4H3,(H,34,43)(H5,31,32,33,35)/t15-,17+,19?,20?,21?,22+,30?/m1/s1
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n/an/a 300n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153314
PNG
(BPH-1485)
Show SMILES CCCCCCCCOc1ccc(F)c(c1)C(=O)Nc1ccc(F)cc1C(O)=O
Show InChI InChI=1S/C22H25F2NO4/c1-2-3-4-5-6-7-12-29-16-9-10-19(24)17(14-16)21(26)25-20-11-8-15(23)13-18(20)22(27)28/h8-11,13-14H,2-7,12H2,1H3,(H,25,26)(H,27,28)
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n/an/a 308n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50130710
PNG
(4,6-Dihydroxy-7-(1-methyl-piperidin-4-yl)-2-(4-nit...)
Show SMILES CN1CCC(CC1)c1c(O)cc(O)c2c([O-])c([CH+]c3ccc(cc3)[N+]([O-])=O)oc12
Show InChI InChI=1S/C21H20N2O6/c1-22-8-6-13(7-9-22)18-15(24)11-16(25)19-20(26)17(29-21(18)19)10-12-2-4-14(5-3-12)23(27)28/h2-5,10-11,13H,6-9H2,1H3,(H2-,24,25,26)
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n/an/a 310n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Cyclin-dependent kinase 2 (CDK2)


J Med Chem 46: 3314-25 (2003)


Article DOI: 10.1021/jm0205043
BindingDB Entry DOI: 10.7270/Q2RB7406
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153315
PNG
(BPH-789)
Show SMILES OC(Cc1cccc(c1)-c1cccc(NS(=O)(=O)c2cccc(c2)S(=O)(=O)Nc2cccc(c2)-c2cccc(CC(O)(P(O)(O)=O)P(O)(O)=O)c2)c1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C34H36N2O18P4S2/c37-33(55(39,40)41,56(42,43)44)21-23-6-1-8-25(16-23)27-10-3-12-29(18-27)35-59(51,52)31-14-5-15-32(20-31)60(53,54)36-30-13-4-11-28(19-30)26-9-2-7-24(17-26)22-34(38,57(45,46)47)58(48,49)50/h1-20,35-38H,21-22H2,(H2,39,40,41)(H2,42,43,44)(H2,45,46,47)(H2,48,49,50)
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n/an/a 360n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
cis-Farnesyl diphosphate synthase (cis-FPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153369
PNG
(BPH-1425)
Show SMILES N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1cccc(NC(=O)c2ccc(cc2)-c2ccc(cc2)C(=O)Nc2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)c2)c1 |r|
Show InChI InChI=1/C38H42N4O12/c39-29-33(47)31(45)27(17-43)53-37(29)51-25-5-1-3-23(15-25)41-35(49)21-11-7-19(8-12-21)20-9-13-22(14-10-20)36(50)42-24-4-2-6-26(16-24)52-38-30(40)34(48)32(46)28(18-44)54-38/h1-16,27-34,37-38,43-48H,17-18,39-40H2,(H,41,49)(H,42,50)/t27-,28-,29-,30-,31-,32-,33-,34-,37-,38-/s2
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n/an/a 400n/an/an/an/an/an/a



University of California San Diego



Assay Description
The IC50 values for the most active hits were verified by radiometric assay as follows. A mixture of 15 M cis-FPP, 100 nM DPPS, and inhibitors in th...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153316
PNG
(BPH-640)
Show SMILES OC(c1cccc(c1)-c1cccc(c1)-c1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C19H18O7P2/c20-19(27(21,22)23,28(24,25)26)18-11-5-10-17(13-18)16-9-4-8-15(12-16)14-6-2-1-3-7-14/h1-13,20H,(H2,21,22,23)(H2,24,25,26)
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n/an/a 410n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50056908
PNG
((1R,3R,4S,5R)-3,4-Bis-[(E)-3-(3,4-dihydroxy-phenyl...)
Show SMILES O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O |r|
Show InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
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n/an/a 460n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153317
PNG
(BPH-1433)
Show SMILES CCCCCCCCOc1cccc(c1)C(=O)N(C)c1cccc(c1)P(O)(O)=O
Show InChI InChI=1S/C22H30NO5P/c1-3-4-5-6-7-8-15-28-20-13-9-11-18(16-20)22(24)23(2)19-12-10-14-21(17-19)29(25,26)27/h9-14,16-17H,3-8,15H2,1-2H3,(H2,25,26,27)
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n/an/a 490n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153318
PNG
(BPH-1417)
Show SMILES C1CN=C(N1)c1ccc2cc(\C=C\c3cc4ccc(cc4[nH]3)C3=NCCN3)[nH]c2c1 |c:2,t:25|
Show InChI InChI=1S/C24H22N6/c1-3-17(23-25-7-8-26-23)13-21-15(1)11-19(29-21)5-6-20-12-16-2-4-18(14-22(16)30-20)24-27-9-10-28-24/h1-6,11-14,29-30H,7-10H2,(H,25,26)(H,27,28)/b6-5+
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n/an/a 490n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50088358
PNG
(4-Dimethylamino-3,6,12-trihydroxy-6,10-dimethyl-1,...)
Show SMILES CN(C)[C@H]1[C@@H]2C[C@H]3C(C(=O)C2C(=O)C(C(=O)NCNC(CO)(CO)CO)C1=O)C(=O)c1c(C)cccc1C3(C)O
Show InChI InChI=1S/C28H37N3O9/c1-13-6-5-7-15-17(13)22(35)19-16(27(15,2)40)8-14-18(23(19)36)24(37)20(25(38)21(14)31(3)4)26(39)29-12-30-28(9-32,10-33)11-34/h5-7,14,16,18-21,30,32-34,40H,8-12H2,1-4H3,(H,29,39)/t14-,16+,18?,19?,20?,21+,27?/m1/s1
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n/an/a 500n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50056908
PNG
((1R,3R,4S,5R)-3,4-Bis-[(E)-3-(3,4-dihydroxy-phenyl...)
Show SMILES O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O |r|
Show InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
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n/an/a 540n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer


J Med Chem 43: 2100-14 (2000)


BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
cis-Decaprenyl diphosphate synthase (cis-DPPS)


(Mycobacterium tuberculosis H37Rv)
BDBM153319
PNG
(BPH-1419)
Show SMILES NCCc1cc(Br)cc(c1)C#Cc1ccc(cc1)C#Cc1cc(Br)cc(CCN)c1
Show InChI InChI=1S/C26H22Br2N2/c27-25-15-21(13-23(17-25)9-11-29)7-5-19-1-2-20(4-3-19)6-8-22-14-24(10-12-30)18-26(28)16-22/h1-4,13-18H,9-12,29-30H2
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n/an/a 570n/an/an/an/a7.5n/a



University of California San Diego



Assay Description
We screened an in-house library of 43 compounds using GPP as substrate. Briefly, the condensation of IPP and GPP, FPP, or cis-FPP catalyzed by DPPS w...


Chem Biol Drug Des 85: 756-69 (2015)


Article DOI: 10.1111/cbdd.12463
BindingDB Entry DOI: 10.7270/Q2ZG6QZN
More data for this
Ligand-Target Pair
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