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BDBM1542 2-({2-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl}carbamoyl)cyclopent-1-ene-1-carboxylic acid::5,11-dihydro-11-ethyl-5-methyl-2-morpholino-6H-dipyrido[3,2-b:2 ,3 -e][1,4]diazepin-6-one::CHEMBL154493::Compound 3::Dipyridodiazepinone deriv. 31

SMILES: OC(=O)C1=C(CCC1)C(=O)Nc1ccc(cc1F)-c1cccc(OC(F)(F)F)c1

InChI Key: InChIKey=CTKBCQCRHRCICI-UHFFFAOYSA-N

Data: 4 IC50

PDB links: 1 PDB ID matches this monomer. 1 PDB ID contains this monomer as substructures. 5 PDB IDs contain inhibitors having a similarity of 90% to 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 = 1542   
Target
(Institution)
LigandTarget
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
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1542
PNG
(2-({2-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl}...)
Show SMILES OC(=O)C1=C(CCC1)C(=O)Nc1ccc(cc1F)-c1cccc(OC(F)(F)F)c1 |t:3|
Show InChI InChI=1S/C20H15F4NO4/c21-16-10-12(11-3-1-4-13(9-11)29-20(22,23)24)7-8-17(16)25-18(26)14-5-2-6-15(14)19(27)28/h1,3-4,7-10H,2,5-6H2,(H,25,26)(H,27,28)
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Article
PubMed
n/an/a 400n/an/an/an/a7.825



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)

More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM1542
PNG
(2-({2-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl}...)
Show SMILES OC(=O)C1=C(CCC1)C(=O)Nc1ccc(cc1F)-c1cccc(OC(F)(F)F)c1 |t:3|
Show InChI InChI=1S/C20H15F4NO4/c21-16-10-12(11-3-1-4-13(9-11)29-20(22,23)24)7-8-17(16)25-18(26)14-5-2-6-15(14)19(27)28/h1,3-4,7-10H,2,5-6H2,(H,25,26)(H,27,28)
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n/an/a 280n/an/an/an/an/an/a



4SC AG

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)


Bioorg Med Chem Lett 14: 55-8 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM1542
PNG
(2-({2-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl}...)
Show SMILES OC(=O)C1=C(CCC1)C(=O)Nc1ccc(cc1F)-c1cccc(OC(F)(F)F)c1 |t:3|
Show InChI InChI=1S/C20H15F4NO4/c21-16-10-12(11-3-1-4-13(9-11)29-20(22,23)24)7-8-17(16)25-18(26)14-5-2-6-15(14)19(27)28/h1,3-4,7-10H,2,5-6H2,(H,25,26)(H,27,28)
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PubMed
n/an/a 280n/an/an/an/a8.030



4SC AG



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


J Med Chem 49: 1239-47 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM1542
PNG
(2-({2-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl}...)
Show SMILES OC(=O)C1=C(CCC1)C(=O)Nc1ccc(cc1F)-c1cccc(OC(F)(F)F)c1 |t:3|
Show InChI InChI=1S/C20H15F4NO4/c21-16-10-12(11-3-1-4-13(9-11)29-20(22,23)24)7-8-17(16)25-18(26)14-5-2-6-15(14)19(27)28/h1,3-4,7-10H,2,5-6H2,(H,25,26)(H,27,28)
PDB
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B.MOAD
GoogleScholar
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CHEMBL
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PC cid
PC sid
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AffyNet 
Article
PubMed
n/an/a>1.00E+3n/an/an/an/a7.825



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)

More data for this
Ligand-Target Pair