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Compile Data Set for Download or QSAR

Found 7 hits of Enz. Inhib. data with enzyme = 'Cytochrome P450 1A' and Substrate = 'to-be-curated'   
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 1A


(Homo sapiens)
BDBM320166
PNG
(3-[(3-methyltetrahydrofuran-3-yl)methoxy]-5-(5-met...)
Show SMILES C[C@@H](NC(=O)c1cc(OC[C@@]2(C)CCOC2)cc(c1)-c1ncc(C)s1)c1cnc(nc1)C(F)(F)F
Show InChI InChI=1S/C24H25F3N4O3S/c1-14-9-28-21(35-14)17-6-16(7-19(8-17)34-13-23(3)4-5-33-12-23)20(32)31-15(2)18-10-29-22(30-11-18)24(25,26)27/h6-11,15H,4-5,12-13H2,1-3H3,(H,31,32)/t15-,23+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a>2.00E+4n/an/an/an/an/an/a



BEYER AKTIENGESELLSCHAFT

US Patent


Assay Description
Use of in vitro assays to evaluate the inhibition potential of new drug candidates towards CYP-mediated metabolism has been shown to be effective as ...


US Patent US10174016 (2019)

More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens)
BDBM319844
PNG
(3-(5-Methyl-1,3-thiazol-2-yl)-5-[(3R)-tetrahydrofu...)
Show SMILES C[C@@H](NC(=O)c1cc(O[C@@H]2CCOC2)cc(c1)-c1ncc(C)s1)c1cnc(nc1)C(F)(F)F
Show InChI InChI=1S/C22H21F3N4O3S/c1-12-8-26-20(33-12)15-5-14(6-18(7-15)32-17-3-4-31-11-17)19(30)29-13(2)16-9-27-21(28-10-16)22(23,24)25/h5-10,13,17H,3-4,11H2,1-2H3,(H,29,30)/t13-,17-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a>2.00E+4n/an/an/an/an/an/a



BEYER AKTIENGESELLSCHAFT

US Patent


Assay Description
Use of in vitro assays to evaluate the inhibition potential of new drug candidates towards CYP-mediated metabolism has been shown to be effective as ...


US Patent US10174016 (2019)

More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens)
BDBM319852
PNG
(3-(5-Methyl-1,3-thiazol-2-yl)-5-[(3R)-tetrahydrofu...)
Show SMILES C[C@@H](NC(=O)c1cc(O[C@@H]2CCOC2)cc(c1)-c1ncc(C)s1)c1ccc(nn1)C(F)(F)F
Show InChI InChI=1S/C22H21F3N4O3S/c1-12-10-26-21(33-12)15-7-14(8-17(9-15)32-16-5-6-31-11-16)20(30)27-13(2)18-3-4-19(29-28-18)22(23,24)25/h3-4,7-10,13,16H,5-6,11H2,1-2H3,(H,27,30)/t13-,16-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a>2.00E+4n/an/an/an/an/an/a



BEYER AKTIENGESELLSCHAFT

US Patent


Assay Description
Use of in vitro assays to evaluate the inhibition potential of new drug candidates towards CYP-mediated metabolism has been shown to be effective as ...


US Patent US10174016 (2019)

More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens)
BDBM320017
PNG
(Trans Isomer 1; 3- (5-chloro-1,3- thiazol-2-yl)-5-...)
Show SMILES CC(O)C(C)Oc1cc(cc(c1)-c1ncc(Cl)s1)C(=O)N[C@H](C)c1cnc(nc1)C(F)(F)F
Show InChI InChI=1S/C21H20ClF3N4O3S/c1-10(15-7-27-20(28-8-15)21(23,24)25)29-18(31)13-4-14(19-26-9-17(22)33-19)6-16(5-13)32-12(3)11(2)30/h4-12,30H,1-3H3,(H,29,31)/t10-,11?,12?/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a>2.00E+4n/an/an/an/an/an/a



BEYER AKTIENGESELLSCHAFT

US Patent


Assay Description
Use of in vitro assays to evaluate the inhibition potential of new drug candidates towards CYP-mediated metabolism has been shown to be effective as ...


US Patent US10174016 (2019)

More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens)
BDBM319881
PNG
(3-(5-Methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)-N...)
Show SMILES C[C@@H](NC(=O)c1cc(OC2COC2)cc(c1)-c1ncc(C)s1)c1cnc(nc1)C(F)(F)F
Show InChI InChI=1S/C21H19F3N4O3S/c1-11-6-25-19(32-11)14-3-13(4-16(5-14)31-17-9-30-10-17)18(29)28-12(2)15-7-26-20(27-8-15)21(22,23)24/h3-8,12,17H,9-10H2,1-2H3,(H,28,29)/t12-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a>2.00E+4n/an/an/an/an/an/a



BEYER AKTIENGESELLSCHAFT

US Patent


Assay Description
Use of in vitro assays to evaluate the inhibition potential of new drug candidates towards CYP-mediated metabolism has been shown to be effective as ...


US Patent US10174016 (2019)

More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens)
BDBM319996
PNG
(US10174016, Example 163)
Show SMILES CC(O)C(C)Oc1cc(cc(c1)-c1ncc(C)s1)C(=O)N[C@@H](C)c1cnc(nc1)C(F)(F)F
Show InChI InChI=1S/C22H23F3N4O3S/c1-11-8-26-20(33-11)16-5-15(6-18(7-16)32-14(4)13(3)30)19(31)29-12(2)17-9-27-21(28-10-17)22(23,24)25/h5-10,12-14,30H,1-4H3,(H,29,31)/t12-,13?,14?/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a>2.00E+4n/an/an/an/an/an/a



BEYER AKTIENGESELLSCHAFT

US Patent


Assay Description
Use of in vitro assays to evaluate the inhibition potential of new drug candidates towards CYP-mediated metabolism has been shown to be effective as ...


US Patent US10174016 (2019)

More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens)
BDBM319859
PNG
(3-(5-Methyl-1,3-thiazol-2-yl)-5-[(3S)-tetrahydrofu...)
Show SMILES C[C@@H](NC(=O)c1cc(O[C@H]2CCOC2)cc(c1)-c1ncc(C)s1)c1cnc(nc1)C(F)(F)F
Show InChI InChI=1S/C22H21F3N4O3S/c1-12-8-26-20(33-12)15-5-14(6-18(7-15)32-17-3-4-31-11-17)19(30)29-13(2)16-9-27-21(28-10-16)22(23,24)25/h5-10,13,17H,3-4,11H2,1-2H3,(H,29,30)/t13-,17+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a>2.00E+4n/an/an/an/an/an/a



BEYER AKTIENGESELLSCHAFT

US Patent


Assay Description
Use of in vitro assays to evaluate the inhibition potential of new drug candidates towards CYP-mediated metabolism has been shown to be effective as ...


US Patent US10174016 (2019)

More data for this
Ligand-Target Pair