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BDBM50361983 CHEMBL1939697

SMILES: C[C@@H](N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1)c1nc2ncccc2c(=O)n1-c1ccc(O)cc1

InChI Key: InChIKey=QTVDULQPUXPKEL-LJQANCHMSA-N

Data: 4 KI  6 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 10 hits for monomerid = 50361983   
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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50361983
PNG
(CHEMBL1939697)
Show SMILES C[C@@H](N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1)c1nc2ncccc2c(=O)n1-c1ccc(O)cc1 |r|
Show InChI InChI=1S/C30H24F3N5O4/c1-19(28-36-27-25(5-3-15-35-27)29(41)38(28)22-8-10-23(39)11-9-22)37(18-21-4-2-14-34-17-21)26(40)16-20-6-12-24(13-7-20)42-30(31,32)33/h2-15,17,19,39H,16,18H2,1H3/t19-/m1/s1
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730n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate assessed as unbound inhibitor concentration required for half maximal enz...


Drug Metab Dispos 40: 1429-40 (2012)


Article DOI: 10.1124/dmd.112.045708
BindingDB Entry DOI: 10.7270/Q23N254Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50361983
PNG
(CHEMBL1939697)
Show SMILES C[C@@H](N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1)c1nc2ncccc2c(=O)n1-c1ccc(O)cc1 |r|
Show InChI InChI=1S/C30H24F3N5O4/c1-19(28-36-27-25(5-3-15-35-27)29(41)38(28)22-8-10-23(39)11-9-22)37(18-21-4-2-14-34-17-21)26(40)16-20-6-12-24(13-7-20)42-30(31,32)33/h2-15,17,19,39H,16,18H2,1H3/t19-/m1/s1
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740n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate assessed as unbound inhibitor concentration required for half maximal ...


Drug Metab Dispos 40: 1429-40 (2012)


Article DOI: 10.1124/dmd.112.045708
BindingDB Entry DOI: 10.7270/Q23N254Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50361983
PNG
(CHEMBL1939697)
Show SMILES C[C@@H](N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1)c1nc2ncccc2c(=O)n1-c1ccc(O)cc1 |r|
Show InChI InChI=1S/C30H24F3N5O4/c1-19(28-36-27-25(5-3-15-35-27)29(41)38(28)22-8-10-23(39)11-9-22)37(18-21-4-2-14-34-17-21)26(40)16-20-6-12-24(13-7-20)42-30(31,32)33/h2-15,17,19,39H,16,18H2,1H3/t19-/m1/s1
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1.90E+3n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate assessed as residual enzyme activity after 2 to 10 mins by LC-MS/MS analy...


Drug Metab Dispos 40: 1429-40 (2012)


Article DOI: 10.1124/dmd.112.045708
BindingDB Entry DOI: 10.7270/Q23N254Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50361983
PNG
(CHEMBL1939697)
Show SMILES C[C@@H](N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1)c1nc2ncccc2c(=O)n1-c1ccc(O)cc1 |r|
Show InChI InChI=1S/C30H24F3N5O4/c1-19(28-36-27-25(5-3-15-35-27)29(41)38(28)22-8-10-23(39)11-9-22)37(18-21-4-2-14-34-17-21)26(40)16-20-6-12-24(13-7-20)42-30(31,32)33/h2-15,17,19,39H,16,18H2,1H3/t19-/m1/s1
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1.90E+3n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate assessed as residual enzyme activity after 2 to 10 mins by LC-MS/MS an...


Drug Metab Dispos 40: 1429-40 (2012)


Article DOI: 10.1124/dmd.112.045708
BindingDB Entry DOI: 10.7270/Q23N254Q
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50361983
PNG
(CHEMBL1939697)
Show SMILES C[C@@H](N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1)c1nc2ncccc2c(=O)n1-c1ccc(O)cc1 |r|
Show InChI InChI=1S/C30H24F3N5O4/c1-19(28-36-27-25(5-3-15-35-27)29(41)38(28)22-8-10-23(39)11-9-22)37(18-21-4-2-14-34-17-21)26(40)16-20-6-12-24(13-7-20)42-30(31,32)33/h2-15,17,19,39H,16,18H2,1H3/t19-/m1/s1
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n/an/a 4.10n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-IP-10 from CXCR3 in presence of 100% human serum


Bioorg Med Chem Lett 22: 357-62 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.120
BindingDB Entry DOI: 10.7270/Q2S75GS5
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50361983
PNG
(CHEMBL1939697)
Show SMILES C[C@@H](N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1)c1nc2ncccc2c(=O)n1-c1ccc(O)cc1 |r|
Show InChI InChI=1S/C30H24F3N5O4/c1-19(28-36-27-25(5-3-15-35-27)29(41)38(28)22-8-10-23(39)11-9-22)37(18-21-4-2-14-34-17-21)26(40)16-20-6-12-24(13-7-20)42-30(31,32)33/h2-15,17,19,39H,16,18H2,1H3/t19-/m1/s1
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n/an/a 68n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 30 mins followed by 10-fold dilution a...


Drug Metab Dispos 40: 1429-40 (2012)


Article DOI: 10.1124/dmd.112.045708
BindingDB Entry DOI: 10.7270/Q23N254Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50361983
PNG
(CHEMBL1939697)
Show SMILES C[C@@H](N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1)c1nc2ncccc2c(=O)n1-c1ccc(O)cc1 |r|
Show InChI InChI=1S/C30H24F3N5O4/c1-19(28-36-27-25(5-3-15-35-27)29(41)38(28)22-8-10-23(39)11-9-22)37(18-21-4-2-14-34-17-21)26(40)16-20-6-12-24(13-7-20)42-30(31,32)33/h2-15,17,19,39H,16,18H2,1H3/t19-/m1/s1
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n/an/a 27n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins followed by 10-fold dilution and ...


Drug Metab Dispos 40: 1429-40 (2012)


Article DOI: 10.1124/dmd.112.045708
BindingDB Entry DOI: 10.7270/Q23N254Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50361983
PNG
(CHEMBL1939697)
Show SMILES C[C@@H](N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1)c1nc2ncccc2c(=O)n1-c1ccc(O)cc1 |r|
Show InChI InChI=1S/C30H24F3N5O4/c1-19(28-36-27-25(5-3-15-35-27)29(41)38(28)22-8-10-23(39)11-9-22)37(18-21-4-2-14-34-17-21)26(40)16-20-6-12-24(13-7-20)42-30(31,32)33/h2-15,17,19,39H,16,18H2,1H3/t19-/m1/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 30 mins followed by 10-fold dilution a...


Drug Metab Dispos 40: 1429-40 (2012)


Article DOI: 10.1124/dmd.112.045708
BindingDB Entry DOI: 10.7270/Q23N254Q
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50361983
PNG
(CHEMBL1939697)
Show SMILES C[C@@H](N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1)c1nc2ncccc2c(=O)n1-c1ccc(O)cc1 |r|
Show InChI InChI=1S/C30H24F3N5O4/c1-19(28-36-27-25(5-3-15-35-27)29(41)38(28)22-8-10-23(39)11-9-22)37(18-21-4-2-14-34-17-21)26(40)16-20-6-12-24(13-7-20)42-30(31,32)33/h2-15,17,19,39H,16,18H2,1H3/t19-/m1/s1
UniProtKB/SwissProt

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n/an/a 816n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-IP-10 from CXCR3


Bioorg Med Chem Lett 22: 357-62 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.120
BindingDB Entry DOI: 10.7270/Q2S75GS5
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50361983
PNG
(CHEMBL1939697)
Show SMILES C[C@@H](N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1)c1nc2ncccc2c(=O)n1-c1ccc(O)cc1 |r|
Show InChI InChI=1S/C30H24F3N5O4/c1-19(28-36-27-25(5-3-15-35-27)29(41)38(28)22-8-10-23(39)11-9-22)37(18-21-4-2-14-34-17-21)26(40)16-20-6-12-24(13-7-20)42-30(31,32)33/h2-15,17,19,39H,16,18H2,1H3/t19-/m1/s1
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n/an/a 650n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins followed by 10-fold dilution and ...


Drug Metab Dispos 40: 1429-40 (2012)


Article DOI: 10.1124/dmd.112.045708
BindingDB Entry DOI: 10.7270/Q23N254Q
More data for this
Ligand-Target Pair