BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 304 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
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

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

Similars

Article
PubMed
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
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
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
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM50481568
PNG
(CHEMBL592712)
Show SMILES C=CCn1c2ccccc2c2nnc(SCCCn3c4ccccc4[nH]c3=O)nc12
Show InChI InChI=1S/C22H20N6OS/c1-2-12-27-17-10-5-3-8-15(17)19-20(27)24-21(26-25-19)30-14-7-13-28-18-11-6-4-9-16(18)23-22(28)29/h2-6,8-11H,1,7,12-14H2,(H,23,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
62n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis RmlC expressed in Escherichia coli by spectrophotometry


Bioorg Med Chem 18: 896-908 (2010)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2N300SV
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51599
PNG
(3-[3-[(5-ethyl-[1,2,4]triazin[5,6-b]indol-3-yl)thi...)
Show SMILES CCn1c2ccccc2c2nnc(SCCCn3c4ccccc4[nH]c3=O)nc12
Show InChI InChI=1S/C21H20N6OS/c1-2-26-16-10-5-3-8-14(16)18-19(26)23-20(25-24-18)29-13-7-12-27-17-11-6-4-9-15(17)22-21(27)28/h3-6,8-11H,2,7,12-13H2,1H3,(H,22,28)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
100n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis RmlC expressed in Escherichia coli by spectrophotometry


Bioorg Med Chem 18: 896-908 (2010)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2N300SV
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=1S/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)
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
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=1S/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)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
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=1S/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)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
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
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50033762
PNG
(GALLINAMIDE A | Gallinamide A)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)\C=C\C(=O)N1[C@@H](C)C(OC)=CC1=O
Show InChI InChI=1S/C31H52N4O7/c1-12-20(6)28(34(9)10)31(40)42-25(16-19(4)5)30(39)33-23(15-18(2)3)29(38)32-21(7)13-14-26(36)35-22(8)24(41-11)17-27(35)37/h13-14,17-23,25,28H,12,15-16H2,1-11H3,(H,32,38)(H,33,39)/b14-13+/t20-,21-,22-,23-,25-,28-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
9.00E+3n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Irreversible inhibition of recombinant human cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate


J Nat Prod 77: 92-9 (2014)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2Z89GC6
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
Purchase

CHEBI
PC cid
PC sid
UniChem
Article
PubMed
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

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

Similars

Article
PubMed
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))
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
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))
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

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

Similars

Article
PubMed
>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
PKC alpha and beta-2


(Homo sapiens (Human))
BDBM3149
PNG
(2-{[2,6-dihydroxy-4-({[(3R,4R)-3-[(4-hydroxybenzen...)
Show SMILES OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCCNC[C@H]1NC(=O)c1ccc(O)cc1
Show InChI InChI=1S/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/t18-,22-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 0.0740n/an/an/an/an/an/a



University of California at San Diego

Curated by ChEMBL


Assay Description
Inhibition of Protein kinase C alpha


J Med Chem 44: 1530-9 (2001)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q28D0007
More data for this
Ligand-Target Pair
PKC alpha and beta-2


(Homo sapiens (Human))
BDBM50473233
PNG
(CHEMBL38655)
Show SMILES OC(=O)C1C=CC=C(O)C1C(=O)c1ccc(cc1O)C(=O)OC1CCCCC[C@H]1NC(=O)c1ccc(O)cc1
Show InChI InChI=1S/C29H29NO9/c31-18-12-9-16(10-13-18)27(35)30-21-6-2-1-3-8-24(21)39-29(38)17-11-14-19(23(33)15-17)26(34)25-20(28(36)37)5-4-7-22(25)32/h4-5,7,9-15,20-21,24-25,31-33H,1-3,6,8H2,(H,30,35)(H,36,37)/t20?,21-,24?,25?/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.270n/an/an/an/an/an/a



University of California at San Diego

Curated by ChEMBL


Assay Description
Inhibition of Protein kinase C alpha


J Med Chem 44: 1530-9 (2001)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q28D0007
More data for this
Ligand-Target Pair
PKC alpha and beta-2


(Homo sapiens (Human))
BDBM50473235
PNG
(CHEMBL38726)
Show SMILES OC(=O)C1C=CC=C(O)C1C(=O)c1ccc(cc1O)C(=O)OC1CCCSC[C@H]1NC(=O)c1ccc(O)cc1
Show InChI InChI=1S/C28H27NO9S/c30-17-9-6-15(7-10-17)26(34)29-20-14-39-12-2-5-23(20)38-28(37)16-8-11-18(22(32)13-16)25(33)24-19(27(35)36)3-1-4-21(24)31/h1,3-4,6-11,13,19-20,23-24,30-32H,2,5,12,14H2,(H,29,34)(H,35,36)/t19?,20-,23?,24?/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.30n/an/an/an/an/an/a



University of California at San Diego

Curated by ChEMBL


Assay Description
Inhibition of Protein kinase C alpha


J Med Chem 44: 1530-9 (2001)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q28D0007
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50033762
PNG
(GALLINAMIDE A | Gallinamide A)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)\C=C\C(=O)N1[C@@H](C)C(OC)=CC1=O
Show InChI InChI=1S/C31H52N4O7/c1-12-20(6)28(34(9)10)31(40)42-25(16-19(4)5)30(39)33-23(15-18(2)3)29(38)32-21(7)13-14-26(36)35-22(8)24(41-11)17-27(35)37/h13-14,17-23,25,28H,12,15-16H2,1-11H3,(H,32,38)(H,33,39)/b14-13+/t20-,21-,22-,23-,25-,28-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate preincubated for 30 mins followed by substrate addition


J Nat Prod 77: 92-9 (2014)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2Z89GC6
More data for this
Ligand-Target Pair
PKC alpha and beta-2


(Homo sapiens (Human))
BDBM50473234
PNG
(CHEMBL287775)
Show SMILES OC(=O)C1C=CC=C(O)C1C(=O)c1ccc(cc1O)C(=O)OC1CCCOC[C@H]1NC(=O)c1ccc(O)cc1
Show InChI InChI=1S/C28H27NO10/c30-17-9-6-15(7-10-17)26(34)29-20-14-38-12-2-5-23(20)39-28(37)16-8-11-18(22(32)13-16)25(33)24-19(27(35)36)3-1-4-21(24)31/h1,3-4,6-11,13,19-20,23-24,30-32H,2,5,12,14H2,(H,29,34)(H,35,36)/t19?,20-,23?,24?/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.70n/an/an/an/an/an/a



University of California at San Diego

Curated by ChEMBL


Assay Description
Inhibition of Protein kinase C alpha


J Med Chem 44: 1530-9 (2001)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q28D0007
More data for this
Ligand-Target Pair
PKC alpha and beta-2


(Homo sapiens (Human))
BDBM50473236
PNG
(CHEMBL38575)
Show SMILES OC(=O)C1C=CC=C(O)C1C(=O)c1ccc(cc1O)C(=O)OC1CCCS(=O)(=O)C[C@H]1NC(=O)c1ccc(O)cc1
Show InChI InChI=1S/C28H27NO11S/c30-17-9-6-15(7-10-17)26(34)29-20-14-41(38,39)12-2-5-23(20)40-28(37)16-8-11-18(22(32)13-16)25(33)24-19(27(35)36)3-1-4-21(24)31/h1,3-4,6-11,13,19-20,23-24,30-32H,2,5,12,14H2,(H,29,34)(H,35,36)/t19?,20-,23?,24?/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9.60n/an/an/an/an/an/a



University of California at San Diego

Curated by ChEMBL


Assay Description
Inhibition of Protein kinase C alpha


J Med Chem 44: 1530-9 (2001)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q28D0007
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)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 10n/an/an/an/an/an/a



University of California 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)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 19n/an/an/an/an/an/a



University of California 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-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

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

Similars

Article
PubMed
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=1S/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+
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
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)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
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)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
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+
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
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
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50033762
PNG
(GALLINAMIDE A | Gallinamide A)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)\C=C\C(=O)N1[C@@H](C)C(OC)=CC1=O
Show InChI InChI=1S/C31H52N4O7/c1-12-20(6)28(34(9)10)31(40)42-25(16-19(4)5)30(39)33-23(15-18(2)3)29(38)32-21(7)13-14-26(36)35-22(8)24(41-11)17-27(35)37/h13-14,17-23,25,28H,12,15-16H2,1-11H3,(H,32,38)(H,33,39)/b14-13+/t20-,21-,22-,23-,25-,28-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 47n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate


J Nat Prod 77: 92-9 (2014)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2Z89GC6
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)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
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)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
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
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM50481568
PNG
(CHEMBL592712)
Show SMILES C=CCn1c2ccccc2c2nnc(SCCCn3c4ccccc4[nH]c3=O)nc12
Show InChI InChI=1S/C22H20N6OS/c1-2-12-27-17-10-5-3-8-15(17)19-20(27)24-21(26-25-19)30-14-7-13-28-18-11-6-4-9-16(18)23-22(28)29/h2-6,8-11H,1,7,12-14H2,(H,23,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 120n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis RmlC expressed in Escherichia coli by spectrophotometry


Bioorg Med Chem 18: 896-908 (2010)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2N300SV
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+
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
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)


Article DOI: 10.1021/jm990322h
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)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
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)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
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
Cathepsin (V and K)


(Homo sapiens (Human))
BDBM50033762
PNG
(GALLINAMIDE A | Gallinamide A)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)\C=C\C(=O)N1[C@@H](C)C(OC)=CC1=O
Show InChI InChI=1S/C31H52N4O7/c1-12-20(6)28(34(9)10)31(40)42-25(16-19(4)5)30(39)33-23(15-18(2)3)29(38)32-21(7)13-14-26(36)35-22(8)24(41-11)17-27(35)37/h13-14,17-23,25,28H,12,15-16H2,1-11H3,(H,32,38)(H,33,39)/b14-13+/t20-,21-,22-,23-,25-,28-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 140n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human Cathepsin V using Z-Phe-Arg-aminomethylcoumarin as substrate preincubated for 30 mins followed by substrate addition


J Nat Prod 77: 92-9 (2014)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2Z89GC6
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+
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
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)


Article DOI: 10.1021/jm990322h
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)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
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)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
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
dTDP-4-dehydrorhamnose 3,5-epimerase RmlC


(Mycobacterium tuberculosis H37Rv)
BDBM51599
PNG
(3-[3-[(5-ethyl-[1,2,4]triazin[5,6-b]indol-3-yl)thi...)
Show SMILES CCn1c2ccccc2c2nnc(SCCCn3c4ccccc4[nH]c3=O)nc12
Show InChI InChI=1S/C21H20N6OS/c1-2-26-16-10-5-3-8-14(16)18-19(26)23-20(25-24-18)29-13-7-12-27-17-11-6-4-9-15(17)22-21(27)28/h3-6,8-11H,2,7,12-13H2,1H3,(H,22,28)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 200n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis RmlC expressed in Escherichia coli by spectrophotometry


Bioorg Med Chem 18: 896-908 (2010)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2N300SV
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)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
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
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)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
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
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)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
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)
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)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 240n/an/an/an/an/an/a



University of California 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
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
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
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)


Article DOI: 10.1021/jm990322h
BindingDB Entry DOI: 10.7270/Q27D2VTS
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 304 total )  |  Next  |  Last  >>
Jump to: