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BDBM24089 (5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide::3,5-diaryl-4,5-dihydropyrazole, 12::CHEMBL377566

SMILES: CN(C)C(=O)N1N=C(C[C@@]1(CCCN)c1ccccc1)c1cc(F)ccc1F

InChI Key: InChIKey=OHLDJJXRTLZQSU-NRFANRHFSA-N

Data: 5 IC50

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 5 hits for monomerid = 24089   
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
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM24089
PNG
((5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-...)
Show SMILES CN(C)C(=O)N1N=C(C[C@@]1(CCCN)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C21H24F2N4O/c1-26(2)20(28)27-21(11-6-12-24,15-7-4-3-5-8-15)14-19(25-27)17-13-16(22)9-10-18(17)23/h3-5,7-10,13H,6,11-12,14,24H2,1-2H3/t21-/m0/s1
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Article
PubMed
n/an/a 1.90n/an/an/an/a7.023



Merck Research Laboratories



Assay Description
The kinesin motor domain is incubated with microtubules, 1 mM ATP (1: 1 MgCl2 : Na-ATP), and compound at 23°C in buffer. After reaction was term...


Bioorg Med Chem Lett 16: 3175-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.040
BindingDB Entry DOI: 10.7270/Q2445JTH
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM24089
PNG
((5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-...)
Show SMILES CN(C)C(=O)N1N=C(C[C@@]1(CCCN)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C21H24F2N4O/c1-26(2)20(28)27-21(11-6-12-24,15-7-4-3-5-8-15)14-19(25-27)17-13-16(22)9-10-18(17)23/h3-5,7-10,13H,6,11-12,14,24H2,1-2H3/t21-/m0/s1
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Article
PubMed
n/an/a 19.3n/an/an/an/a7.422



Merck Research Laboratories



Assay Description
The hERG IC50 values were determined by radioligand competition experiments using membrane preparations from human embryonic kidney cells that stably...


Bioorg Med Chem Lett 16: 3175-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.040
BindingDB Entry DOI: 10.7270/Q2445JTH
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM24089
PNG
((5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-...)
Show SMILES CN(C)C(=O)N1N=C(C[C@@]1(CCCN)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C21H24F2N4O/c1-26(2)20(28)27-21(11-6-12-24,15-7-4-3-5-8-15)14-19(25-27)17-13-16(22)9-10-18(17)23/h3-5,7-10,13H,6,11-12,14,24H2,1-2H3/t21-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 17: 5390-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.046
BindingDB Entry DOI: 10.7270/Q2RX9BSM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens)
BDBM24089
PNG
((5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-...)
Show SMILES CN(C)C(=O)N1N=C(C[C@@]1(CCCN)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C21H24F2N4O/c1-26(2)20(28)27-21(11-6-12-24,15-7-4-3-5-8-15)14-19(25-27)17-13-16(22)9-10-18(17)23/h3-5,7-10,13H,6,11-12,14,24H2,1-2H3/t21-/m0/s1
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PubMed
n/an/a 1.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP


Bioorg Med Chem Lett 17: 2697-702 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.006
BindingDB Entry DOI: 10.7270/Q26Q1WXZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM24089
PNG
((5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-...)
Show SMILES CN(C)C(=O)N1N=C(C[C@@]1(CCCN)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C21H24F2N4O/c1-26(2)20(28)27-21(11-6-12-24,15-7-4-3-5-8-15)14-19(25-27)17-13-16(22)9-10-18(17)23/h3-5,7-10,13H,6,11-12,14,24H2,1-2H3/t21-/m0/s1
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Article
PubMed
n/an/a 1.93E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of hERG expressed in CHO cells by cell voltage clamp assay


Bioorg Med Chem Lett 17: 2697-702 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.006
BindingDB Entry DOI: 10.7270/Q26Q1WXZ
More data for this
Ligand-Target Pair