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BDBM97430 50460, 14::BPH-1358

SMILES: O=C(Nc1cccc(c1)C1=NCCN1)c1ccc(cc1)-c1ccc(cc1)C(=O)Nc1cccc(c1)C1=NCCN1

InChI Key: InChIKey=HOYOJUMMRGKESB-UHFFFAOYSA-N

Data: 3 IC50

PDB links: 2 PDB IDs match this monomer.

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 97430   
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
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM97430
PNG
(50460, 14 | BPH-1358)
Show SMILES O=C(Nc1cccc(c1)C1=NCCN1)c1ccc(cc1)-c1ccc(cc1)C(=O)Nc1cccc(c1)C1=NCCN1
Show InChI InChI=1S/C32H28N6O2/c39-31(37-27-5-1-3-25(19-27)29-33-15-16-34-29)23-11-7-21(8-12-23)22-9-13-24(14-10-22)32(40)38-28-6-2-4-26(20-28)30-35-17-18-36-30/h1-14,19-20H,15-18H2,(H,33,34)(H,35,36)(H,37,39)(H,38,40)
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PC sid
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PDB
Article
PubMed
n/an/a 1.80E+3n/an/an/an/a7.425



University of California San Diego



Assay Description
Human FPPS was expressed and purified and inhibition assays carried out as described previously.


Chem Biol Drug Des 81: 742-8 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM97430
PNG
(50460, 14 | BPH-1358)
Show SMILES O=C(Nc1cccc(c1)C1=NCCN1)c1ccc(cc1)-c1ccc(cc1)C(=O)Nc1cccc(c1)C1=NCCN1
Show InChI InChI=1S/C32H28N6O2/c39-31(37-27-5-1-3-25(19-27)29-33-15-16-34-29)23-11-7-21(8-12-23)22-9-13-24(14-10-22)32(40)38-28-6-2-4-26(20-28)30-35-17-18-36-30/h1-14,19-20H,15-18H2,(H,33,34)(H,35,36)(H,37,39)(H,38,40)
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Article
PubMed
n/an/a 1.80E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human FPPS pre-incubated for 30 mins using GPP and IPP by continuous spectrophotometric assay


ACS Med Chem Lett 6: 349-54 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tuberculosinyl adenosine synthase (Rv3378c)


(Mycobacterium tuberculosis H37Rv)
BDBM97430
PNG
(50460, 14 | BPH-1358)
Show SMILES O=C(Nc1cccc(c1)C1=NCCN1)c1ccc(cc1)-c1ccc(cc1)C(=O)Nc1cccc(c1)C1=NCCN1
Show InChI InChI=1S/C32H28N6O2/c39-31(37-27-5-1-3-25(19-27)29-33-15-16-34-29)23-11-7-21(8-12-23)22-9-13-24(14-10-22)32(40)38-28-6-2-4-26(20-28)30-35-17-18-36-30/h1-14,19-20H,15-18H2,(H,33,34)(H,35,36)(H,37,39)(H,38,40)
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PC cid
PC sid
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UniChem

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Article
PubMed
n/an/a 9.60E+4n/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)

More data for this
Ligand-Target Pair