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BDBM50100980 CHEMBL2178617

SMILES: C\C(=N/O)c1cccc(c1)C(C)(C)NC(=O)Nc1ccc(Cl)c(c1)C(N)=O

InChI Key: InChIKey=NRJRCKIOCQMNMC-BHGWPJFGSA-N

Data: 4 KI

PDB links: 1 PDB ID matches 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 = 50100980   
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


(Bacillus anthracis)
BDBM50100980
PNG
(CHEMBL2178617)
Show SMILES C\C(=N/O)c1cccc(c1)C(C)(C)NC(=O)Nc1ccc(Cl)c(c1)C(N)=O
Show InChI InChI=1S/C19H21ClN4O3/c1-11(24-27)12-5-4-6-13(9-12)19(2,3)23-18(26)22-14-7-8-16(20)15(10-14)17(21)25/h4-10,27H,1-3H3,(H2,21,25)(H2,22,23,26)/b24-11+
PDB

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
1.5n/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)


Article DOI: 10.1021/ml500203p
BindingDB Entry DOI: 10.7270/Q23J3FN3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inosine-5'-monophosphate dehydrogenase, probable


(Cryptosporidium parvum)
BDBM50100980
PNG
(CHEMBL2178617)
Show SMILES C\C(=N/O)c1cccc(c1)C(C)(C)NC(=O)Nc1ccc(Cl)c(c1)C(N)=O
Show InChI InChI=1S/C19H21ClN4O3/c1-11(24-27)12-5-4-6-13(9-12)19(2,3)23-18(26)22-14-7-8-16(20)15(10-14)17(21)25/h4-10,27H,1-3H3,(H2,21,25)(H2,22,23,26)/b24-11+
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
2n/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)


Article DOI: 10.1021/ml500203p
BindingDB Entry DOI: 10.7270/Q23J3FN3
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase, probable


(Cryptosporidium parvum)
BDBM50100980
PNG
(CHEMBL2178617)
Show SMILES C\C(=N/O)c1cccc(c1)C(C)(C)NC(=O)Nc1ccc(Cl)c(c1)C(N)=O
Show InChI InChI=1S/C19H21ClN4O3/c1-11(24-27)12-5-4-6-13(9-12)19(2,3)23-18(26)22-14-7-8-16(20)15(10-14)17(21)25/h4-10,27H,1-3H3,(H2,21,25)(H2,22,23,26)/b24-11+
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
6n/an/an/an/an/an/an/an/a



Brandeis University

Curated by ChEMBL


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


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


Article DOI: 10.1021/ml500203p
BindingDB Entry DOI: 10.7270/Q23J3FN3
More data for this
Ligand-Target Pair
Inosine-5'-monophosphate dehydrogenase


(Bacillus anthracis)
BDBM50100980
PNG
(CHEMBL2178617)
Show SMILES C\C(=N/O)c1cccc(c1)C(C)(C)NC(=O)Nc1ccc(Cl)c(c1)C(N)=O
Show InChI InChI=1S/C19H21ClN4O3/c1-11(24-27)12-5-4-6-13(9-12)19(2,3)23-18(26)22-14-7-8-16(20)15(10-14)17(21)25/h4-10,27H,1-3H3,(H2,21,25)(H2,22,23,26)/b24-11+
PDB

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
8n/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)


Article DOI: 10.1021/ml500203p
BindingDB Entry DOI: 10.7270/Q23J3FN3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)