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BDBM50434789 CHEMBL2386633

SMILES: C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](CC1)C#N

InChI Key: InChIKey=ANDWOIMHOOWCLK-IJLUTSLNSA-N

Data: 2 KI  4 IC50  2 EC50

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 8 hits for monomerid = 50434789   
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
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434789
PNG
(CHEMBL2386633)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](CC1)C#N
Show InChI InChI=1S/C17H19N5O/c1-10(23)17-21-14-9-20-16-13(6-7-19-16)15(14)22(17)12-4-2-11(8-18)3-5-12/h6-7,9-12,23H,2-5H2,1H3,(H,19,20)/t10-,11-,12-/m1/s1
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PubMed
1.90n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50434789
PNG
(CHEMBL2386633)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](CC1)C#N
Show InChI InChI=1S/C17H19N5O/c1-10(23)17-21-14-9-20-16-13(6-7-19-16)15(14)22(17)12-4-2-11(8-18)3-5-12/h6-7,9-12,23H,2-5H2,1H3,(H,19,20)/t10-,11-,12-/m1/s1
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280n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) using Leu-Pro-Leu-Asp-Lys-Asp-Tyr-Tyr-Val-Val-Arg as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50434789
PNG
(CHEMBL2386633)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](CC1)C#N
Show InChI InChI=1S/C17H19N5O/c1-10(23)17-21-14-9-20-16-13(6-7-19-16)15(14)22(17)12-4-2-11(8-18)3-5-12/h6-7,9-12,23H,2-5H2,1H3,(H,19,20)/t10-,11-,12-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Reversible inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC/MS/MS analysis


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50434789
PNG
(CHEMBL2386633)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](CC1)C#N
Show InChI InChI=1S/C17H19N5O/c1-10(23)17-21-14-9-20-16-13(6-7-19-16)15(14)22(17)12-4-2-11(8-18)3-5-12/h6-7,9-12,23H,2-5H2,1H3,(H,19,20)/t10-,11-,12-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Reversible inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC/MS/MS analysis


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50434789
PNG
(CHEMBL2386633)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](CC1)C#N
Show InChI InChI=1S/C17H19N5O/c1-10(23)17-21-14-9-20-16-13(6-7-19-16)15(14)22(17)12-4-2-11(8-18)3-5-12/h6-7,9-12,23H,2-5H2,1H3,(H,19,20)/t10-,11-,12-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Reversible inhibition of CYP2C9 in human liver microsomes using warfarin as substrate by LC/MS/MS analysis


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434789
PNG
(CHEMBL2386633)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](CC1)C#N
Show InChI InChI=1S/C17H19N5O/c1-10(23)17-21-14-9-20-16-13(6-7-19-16)15(14)22(17)12-4-2-11(8-18)3-5-12/h6-7,9-12,23H,2-5H2,1H3,(H,19,20)/t10-,11-,12-/m1/s1
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n/an/an/an/a 120n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for...


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434789
PNG
(CHEMBL2386633)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](CC1)C#N
Show InChI InChI=1S/C17H19N5O/c1-10(23)17-21-14-9-20-16-13(6-7-19-16)15(14)22(17)12-4-2-11(8-18)3-5-12/h6-7,9-12,23H,2-5H2,1H3,(H,19,20)/t10-,11-,12-/m1/s1
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PubMed
n/an/an/an/a 130n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for...


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50434789
PNG
(CHEMBL2386633)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](CC1)C#N
Show InChI InChI=1S/C17H19N5O/c1-10(23)17-21-14-9-20-16-13(6-7-19-16)15(14)22(17)12-4-2-11(8-18)3-5-12/h6-7,9-12,23H,2-5H2,1H3,(H,19,20)/t10-,11-,12-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Reversible inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate by LC/MS/MS analysis


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair