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BDBM50366389 GENTAMICIN

SMILES: CN[C@H](C)[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1

InChI Key: InChIKey=CEAZRRDELHUEMR-CAMVTXANSA-N

Data: 4 IC50

PDB links: 4 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50366389   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
NH(3)-dependent NAD(+) synthetase


(Bacillus subtilis)
BDBM50366389
PNG
(GENTAMICIN)
Show SMILES CN[C@H](C)[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1 |r|
Show InChI InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
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KEGG
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Inhibitory activity against Bacillus subtilis NAD synthetase


J Med Chem 46: 3371-81 (2003)


Article DOI: 10.1021/jm030003x
BindingDB Entry DOI: 10.7270/Q25T3M6Q
More data for this
Ligand-Target Pair
Phospholipase A1 member A


(Rattus norvegicus)
BDBM50366389
PNG
(GENTAMICIN)
Show SMILES CN[C@H](C)[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1 |r|
Show InChI InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1
UniProtKB/SwissProt

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KEGG
PC cid
PC sid
PDB
UniChem

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Article
PubMed
n/an/a 9.42E+4n/an/an/an/an/an/a



Agricultural University of Athens

Curated by ChEMBL


Assay Description
IC50 was measured as concentration causing 50% inhibition of lysosomal phospholipase A1 activity.


J Med Chem 38: 4710-9 (1995)


Article DOI: 10.1021/jm00023a011
BindingDB Entry DOI: 10.7270/Q2WW7MD4
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Bos taurus (Cattle))
BDBM50366389
PNG
(GENTAMICIN)
Show SMILES CN[C@H](C)[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1 |r|
Show InChI InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1
PDB

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PC cid
PC sid
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Article
PubMed
n/an/a 2.50E+4n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of bovine DHFR after 2 mins


Bioorg Med Chem 18: 2849-63 (2010)


Article DOI: 10.1016/j.bmc.2010.03.019
BindingDB Entry DOI: 10.7270/Q2M61M6S
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50366389
PNG
(GENTAMICIN)
Show SMILES CN[C@H](C)[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1 |r|
Show InChI InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

KEGG
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 1.80E+4n/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of human DHFR after 2 mins


Bioorg Med Chem 18: 2849-63 (2010)


Article DOI: 10.1016/j.bmc.2010.03.019
BindingDB Entry DOI: 10.7270/Q2M61M6S
More data for this
Ligand-Target Pair