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Patent code US9512130

Compile Data Set for Download or QSAR
Found 4 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 3A


(Homo sapiens (human))
BDBM258443
PNG
(US9512130, 1)
Show SMILES COc1ccc(Oc2cc(NCC3COC3)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)cc1F
Show InChI InChI=1S/C28H28FN5O4/c1-16-9-18(3-7-21(16)28(35)32-19-4-5-19)24-13-31-27-23(30-12-17-14-37-15-17)11-26(33-34(24)27)38-20-6-8-25(36-2)22(29)10-20/h3,6-11,13,17,19,30H,4-5,12,14-15H2,1-2H3,(H,32,35)
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PC cid
PC sid
UniChem
US Patent
n/an/a>5.00E+3n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay 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...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM258444
PNG
(US9512130, 2)
Show SMILES COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F
Show InChI InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)19-13-34-25-18(33-10-9-27(30,31)32)12-22(36-37(19)25)40-21-8-7-20(39-2)23(28)24(21)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38)
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PC cid
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UniChem
US Patent
n/an/a>1.00E+4n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay 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...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM258445
PNG
(US9512130, 3)
Show SMILES COc1ccc(Oc2cc(NCC3CCOCC3)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F
Show InChI InChI=1S/C30H31F2N5O4/c1-17-13-19(3-6-21(17)30(38)35-20-4-5-20)23-16-34-29-22(33-15-18-9-11-40-12-10-18)14-26(36-37(23)29)41-25-8-7-24(39-2)27(31)28(25)32/h3,6-8,13-14,16,18,20,33H,4-5,9-12,15H2,1-2H3,(H,35,38)
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PC cid
PC sid
UniChem
US Patent
n/an/a>1.00E+4n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay 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...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM258446
PNG
(US9512130, Ref.)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnc2c(NCCC(F)(F)F)cc(Oc3cccc(F)c3)nn12
Show InChI InChI=1S/C26H23F4N5O2/c1-15-11-16(5-8-20(15)25(36)33-18-6-7-18)22-14-32-24-21(31-10-9-26(28,29)30)13-23(34-35(22)24)37-19-4-2-3-17(27)12-19/h2-5,8,11-14,18,31H,6-7,9-10H2,1H3,(H,33,36)
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PC cid
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US Patent
n/an/a>1.00E+4n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay 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...


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%