BDBM258444 US9512130, 2

SMILES COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F

InChI Key InChIKey=WNEILUNVMHVMPH-UHFFFAOYSA-N

Data  10 IC50

PDB links: 2 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 258444   

TargetCytochrome P450 3A4(Human)
Bayer Pharma Aktiengesellschaft

US Patent

LigandBDBM258444(US9512130, 2)Copy SMILESCopy InChI

Affinity DataIC50: >1.00E+4nMpH: 7.4 T: 37°CAssay Description:The potential of the test compound to act as a competitive inhibitor of CYP3A4 was evaluated in in vitro assays, using human liver microsomes and the...More data for this Ligand-Target Pair

Target InfoPDBMMDBReactome pathwayKEGG
UniProtKB/SwissProt
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In DepthDetails US Patent

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TargetDual specificity protein kinase TTK(Human)
Jilin University

Curated by ChEMBL

LigandBDBM258444(US9512130, 2)Copy SMILESCopy InChI

Affinity DataIC50:  0.630nMAssay Description:Inhibition of MPS1 (unknown origin) using biotin-AhxPWDPDDADITEILG-NH2 as substrate preincubated for 15 mins followed by substrate addition by TR-FRE...More data for this Ligand-Target Pair

Target InfoPDBMMDBKEGG
UniProtKB/SwissProt
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In DepthDetails ArticlePubMedPDB3D Structure (crystal)
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TargetDual specificity protein kinase TTK(Human)
Jilin University

Curated by ChEMBL

LigandBDBM258444(US9512130, 2)Copy SMILESCopy InChI

Affinity DataIC50:  0.700nMAssay Description:Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...More data for this Ligand-Target Pair

Target InfoPDBMMDBKEGG
UniProtKB/SwissProt
B.MOADDrugBankantibodypediaGoogleScholar

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In DepthDetails ArticlePubMedPDB3D Structure (crystal)
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TargetDual specificity protein kinase TTK(Human)
Jilin University

Curated by ChEMBL

LigandBDBM258444(US9512130, 2)Copy SMILESCopy InChI

Affinity DataIC50:  1nMAssay Description:Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...More data for this Ligand-Target Pair

Target InfoPDBMMDBKEGG
UniProtKB/SwissProt
B.MOADDrugBankantibodypediaGoogleScholar

Ligand InfoPurchasePC cidPC sidPDB

In DepthDetails ArticlePubMedPDB3D Structure (crystal)
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TargetDual specificity protein kinase TTK(Human)
Jilin University

Curated by ChEMBL

LigandBDBM258444(US9512130, 2)Copy SMILESCopy InChI

Affinity DataIC50:  0.700nMAssay Description:Competitive binding affinity to MPS1 (unknown origin) in presence of ATPMore data for this Ligand-Target Pair

Target InfoPDBMMDBKEGG
UniProtKB/SwissProt
B.MOADDrugBankantibodypediaGoogleScholar

Ligand InfoPurchasePC cidPC sidPDB

In DepthDetails ArticlePubMedPDB3D Structure (crystal)
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TargetDual specificity protein kinase TTK(Human)
Jilin University

Curated by ChEMBL

LigandBDBM258444(US9512130, 2)Copy SMILESCopy InChI

Affinity DataIC50: <1nMAssay Description:Displacement of tracer K9 from NanoLuc-fused MPS1 (unknown origin) expressed in HEK293T cells measured after 2 hrs by NanoBRET assayMore data for this Ligand-Target Pair

Target InfoPDBMMDBKEGG
UniProtKB/SwissProt
B.MOADDrugBankantibodypediaGoogleScholar

Ligand InfoPurchasePC cidPC sidPDB

In DepthDetails ArticlePubMedPDB3D Structure (crystal)
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TargetDual specificity protein kinase TTK(Human)
Jilin University

Curated by ChEMBL

LigandBDBM258444(US9512130, 2)Copy SMILESCopy InChI

Affinity DataIC50: <1nMAssay Description:Inhibition of recombinant human full length N-terminal GST-fused MPS1 (1 to 857 residues) using histone H3 as substrate by TR-FRET assayMore data for this Ligand-Target Pair

Target InfoPDBMMDBKEGG
UniProtKB/SwissProt
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Ligand InfoPurchasePC cidPC sidPDB

In DepthDetails ArticlePubMedPDB3D Structure (crystal)
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TargetDual specificity protein kinase TTK(Human)
Jilin University

Curated by ChEMBL

LigandBDBM258444(US9512130, 2)Copy SMILESCopy InChI

Affinity DataIC50:  121nMAssay Description:Inhibition of Mps1 (unknown origin) pretreated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo ki...More data for this Ligand-Target Pair

Target InfoPDBMMDBKEGG
UniProtKB/SwissProt
B.MOADDrugBankantibodypediaGoogleScholar

Ligand InfoPurchasePC cidPC sidPDB

In DepthDetails ArticlePubMedPDB3D Structure (crystal)
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TargetDual specificity protein kinase TTK(Human)
Jilin University

Curated by ChEMBL

LigandBDBM258444(US9512130, 2)Copy SMILESCopy InChI

Affinity DataIC50:  4.80nMAssay Description:Inhibition of Mps1 (unknown origin) pretreated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo ki...More data for this Ligand-Target Pair

Target InfoPDBMMDBKEGG
UniProtKB/SwissProt
B.MOADDrugBankantibodypediaGoogleScholar

Ligand InfoPurchasePC cidPC sidPDB

In DepthDetails ArticlePubMedPDB3D Structure (crystal)
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TargetDual specificity protein kinase TTK(Human)
Jilin University

Curated by ChEMBL

LigandBDBM258444(US9512130, 2)Copy SMILESCopy InChI

Affinity DataIC50:  0.25nMAssay Description:Inhibition of MPS1 in human HeLa cells assessed as reduction in spindle assembly checkpoint incubated for 4 hrs by p-histone H3/Hoechst 33342 stainin...More data for this Ligand-Target Pair

Target InfoPDBMMDBKEGG
UniProtKB/SwissProt
B.MOADDrugBankantibodypediaGoogleScholar

Ligand InfoPurchasePC cidPC sidPDB

In DepthDetails ArticlePubMedPDB3D Structure (crystal)
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