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BDBM50432791 CHEMBL2348823

SMILES: C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(nc2c1)-c1ccncc1

InChI Key: InChIKey=QCNXGTHMVPSAAC-INIZCTEOSA-N

Data: 4 KI  6 IC50

PDB links: 2 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 10 hits for monomerid = 50432791   
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
Inosine-5'-monophosphate dehydrogenase, probable


(Cryptosporidium parvum)
BDBM50432791
PNG
(CHEMBL2348823)
Show SMILES C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(nc2c1)-c1ccncc1
Show InChI InChI=1S/C25H19N3O3/c1-16(30-22-8-4-6-17-5-2-3-7-20(17)22)24(29)27-19-9-10-23-21(15-19)28-25(31-23)18-11-13-26-14-12-18/h2-16H,1H3,(H,27,29)/t16-/m0/s1
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13n/an/an/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Competitive inhibition of Cryptosporidium IMPDH preincubated for 10 mins before NAD+ substrate addition by spectrophotometry


ACS Med Chem Lett 5: 846-50 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inosine-5'-monophosphate dehydrogenase


(Bacillus anthracis)
BDBM50432791
PNG
(CHEMBL2348823)
Show SMILES C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(nc2c1)-c1ccncc1
Show InChI InChI=1S/C25H19N3O3/c1-16(30-22-8-4-6-17-5-2-3-7-20(17)22)24(29)27-19-9-10-23-21(15-19)28-25(31-23)18-11-13-26-14-12-18/h2-16H,1H3,(H,27,29)/t16-/m0/s1
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17n/an/an/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before NAD+ substrate addition by spectrophotometry


ACS Med Chem Lett 5: 846-50 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inosine-5'-monophosphate dehydrogenase


(Bacillus anthracis)
BDBM50432791
PNG
(CHEMBL2348823)
Show SMILES C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(nc2c1)-c1ccncc1
Show InChI InChI=1S/C25H19N3O3/c1-16(30-22-8-4-6-17-5-2-3-7-20(17)22)24(29)27-19-9-10-23-21(15-19)28-25(31-23)18-11-13-26-14-12-18/h2-16H,1H3,(H,27,29)/t16-/m0/s1
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24n/an/an/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before IMP substrate addition by spectrophotometry


ACS Med Chem Lett 5: 846-50 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inosine-5'-monophosphate dehydrogenase, probable


(Cryptosporidium parvum)
BDBM50432791
PNG
(CHEMBL2348823)
Show SMILES C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(nc2c1)-c1ccncc1
Show InChI InChI=1S/C25H19N3O3/c1-16(30-22-8-4-6-17-5-2-3-7-20(17)22)24(29)27-19-9-10-23-21(15-19)28-25(31-23)18-11-13-26-14-12-18/h2-16H,1H3,(H,27,29)/t16-/m0/s1
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64n/an/an/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Un-competitive inhibition of Cryptosporidium IMPDH preincubated for 10 mins before IMP substrate addition by spectrophotometry


ACS Med Chem Lett 5: 846-50 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inosine-5-monophosphate dehydrogenase (IMPDH)


(Cryptosporidium parvum)
BDBM50432791
PNG
(CHEMBL2348823)
Show SMILES C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(nc2c1)-c1ccncc1
Show InChI InChI=1S/C25H19N3O3/c1-16(30-22-8-4-6-17-5-2-3-7-20(17)22)24(29)27-19-9-10-23-21(15-19)28-25(31-23)18-11-13-26-14-12-18/h2-16H,1H3,(H,27,29)/t16-/m0/s1
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n/an/a 6.10n/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5...


J Med Chem 56: 4028-43 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inosine-5-monophosphate dehydrogenase (IMPDH)


(Cryptosporidium parvum)
BDBM50432791
PNG
(CHEMBL2348823)
Show SMILES C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(nc2c1)-c1ccncc1
Show InChI InChI=1S/C25H19N3O3/c1-16(30-22-8-4-6-17-5-2-3-7-20(17)22)24(29)27-19-9-10-23-21(15-19)28-25(31-23)18-11-13-26-14-12-18/h2-16H,1H3,(H,27,29)/t16-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5...


J Med Chem 56: 4028-43 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inosine-5-monophosphate dehydrogenase (IMPDH)


(Cryptosporidium parvum)
BDBM50432791
PNG
(CHEMBL2348823)
Show SMILES C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(nc2c1)-c1ccncc1
Show InChI InChI=1S/C25H19N3O3/c1-16(30-22-8-4-6-17-5-2-3-7-20(17)22)24(29)27-19-9-10-23-21(15-19)28-25(31-23)18-11-13-26-14-12-18/h2-16H,1H3,(H,27,29)/t16-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5...


J Med Chem 56: 4028-43 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (human))
BDBM50432791
PNG
(CHEMBL2348823)
Show SMILES C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(nc2c1)-c1ccncc1
Show InChI InChI=1S/C25H19N3O3/c1-16(30-22-8-4-6-17-5-2-3-7-20(17)22)24(29)27-19-9-10-23-21(15-19)28-25(31-23)18-11-13-26-14-12-18/h2-16H,1H3,(H,27,29)/t16-/m0/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Inhibition of human IMPDH2


J Med Chem 56: 4028-43 (2013)

More data for this
Ligand-Target Pair
Inosine-5-monophosphate dehydrogenase (IMPDH)


(Cryptosporidium parvum)
BDBM50432791
PNG
(CHEMBL2348823)
Show SMILES C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(nc2c1)-c1ccncc1
Show InChI InChI=1S/C25H19N3O3/c1-16(30-22-8-4-6-17-5-2-3-7-20(17)22)24(29)27-19-9-10-23-21(15-19)28-25(31-23)18-11-13-26-14-12-18/h2-16H,1H3,(H,27,29)/t16-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5...


J Med Chem 56: 4028-43 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (human))
BDBM50432791
PNG
(CHEMBL2348823)
Show SMILES C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(nc2c1)-c1ccncc1
Show InChI InChI=1S/C25H19N3O3/c1-16(30-22-8-4-6-17-5-2-3-7-20(17)22)24(29)27-19-9-10-23-21(15-19)28-25(31-23)18-11-13-26-14-12-18/h2-16H,1H3,(H,27,29)/t16-/m0/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


Assay Description
Inhibition of human IMPDH2


J Med Chem 56: 4028-43 (2013)

More data for this
Ligand-Target Pair