BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 1089 hits with Last Name = 'hornsperger' and Initial = 'b'   
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 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM50444549
PNG
(CHEMBL3099695)
Show SMILES Fc1cc(ccc1[C@H]1CCc2cncn12)C#N
Show InChI InChI=1/C13H10FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2/t13-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3n/an/an/an/an/an/a



Roche Pharma Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in renal leiomyoblastoma cells


J Med Chem 58: 8054-65 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00851
BindingDB Entry DOI: 10.7270/Q2K0763C
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM8611
PNG
(4-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-5-yl}benzonit...)
Show SMILES N#Cc1ccc(cc1)C1CCCc2cncn12
Show InChI InChI=1/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2
PDB

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 6n/an/an/an/an/an/a



Roche Pharma Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in renal leiomyoblastoma cells


J Med Chem 58: 8054-65 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00851
BindingDB Entry DOI: 10.7270/Q2K0763C
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM50125049
PNG
(CHEMBL3623830)
Show SMILES CCC(=O)N[C@@H]1CCCc2c1cncc2-c1ccc(cc1)C#N
Show InChI InChI=1/C19H19N3O/c1-2-19(23)22-18-5-3-4-15-16(11-21-12-17(15)18)14-8-6-13(10-20)7-9-14/h6-9,11-12,18H,2-5H2,1H3,(H,22,23)/t18-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9n/an/an/an/an/an/a



Roche Pharma Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells using 11-deoxycorticosterone as substrate assessed as formation of aldoste...


J Med Chem 58: 8054-65 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00851
BindingDB Entry DOI: 10.7270/Q2K0763C
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM130199
PNG
(US8815881, 161)
Show SMILES CN1C(N)=N[C@](C)(c2cc(Nc3ccc(cc3OC(F)(F)F)C#N)ccc2F)C(C)(C)C1=O
Show InChI InChI=1/C22H21F4N5O2/c1-20(2)18(32)31(4)19(28)30-21(20,3)14-10-13(6-7-15(14)23)29-16-8-5-12(11-27)9-17(16)33-22(24,25)26/h5-10,29H,1-4H3,(H2,28,30)/t21-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 13n/an/an/an/an/a4



Hoffmann-La Roche Inc.; Siena Biotech S.p.A.

US Patent


Assay Description
BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 ...


US Patent US8815881 (2014)


BindingDB Entry DOI: 10.7270/Q2NZ86B5
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM130206
PNG
(US8815881, 168)
Show SMILES CN1C(N)=N[C@](C)(c2cc(Nc3ccc(cc3Cl)C#N)ccc2F)C(C)(C)C1=O
Show InChI InChI=1/C21H21ClFN5O/c1-20(2)18(29)28(4)19(25)27-21(20,3)14-10-13(6-7-16(14)23)26-17-8-5-12(11-24)9-15(17)22/h5-10,26H,1-4H3,(H2,25,27)/t21-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 14n/an/an/an/an/a4



Hoffmann-La Roche Inc.; Siena Biotech S.p.A.

US Patent


Assay Description
BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 ...


US Patent US8815881 (2014)


BindingDB Entry DOI: 10.7270/Q2NZ86B5
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM191903
PNG
(US9187429, 36 | US9187429, 37 | US9187429, 38)
Show SMILES CCC(=O)NC1CCCc2c1cncc2-c1ccc(Cl)c(F)c1
Show InChI InChI=1/C18H18ClFN2O/c1-2-18(23)22-17-5-3-4-12-13(9-21-10-14(12)17)11-6-7-15(19)16(20)8-11/h6-10,17H,2-5H2,1H3,(H,22,23)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 14n/an/an/an/an/an/a



Roche Pharma Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells using 11-deoxycorticosterone as substrate assessed as formation of aldoste...


J Med Chem 58: 8054-65 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00851
BindingDB Entry DOI: 10.7270/Q2K0763C
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM191882
PNG
(US9187429, 8)
Show SMILES CC(=O)NC1CCCc2c1cncc2-c1ccc(cc1)C#N
Show InChI InChI=1/C18H17N3O/c1-12(22)21-18-4-2-3-15-16(10-20-11-17(15)18)14-7-5-13(9-19)6-8-14/h5-8,10-11,18H,2-4H2,1H3,(H,21,22)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 21n/an/an/an/an/an/a



Roche Pharma Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells using 11-deoxycorticosterone as substrate assessed as formation of aldoste...


J Med Chem 58: 8054-65 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00851
BindingDB Entry DOI: 10.7270/Q2K0763C
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM130215
PNG
(US8815881, 150)
Show SMILES COc1ccc(Cl)cc1Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)N(C)C(=O)C1(C)C
Show InChI InChI=1S/C21H24ClFN4O2/c1-20(2)18(28)27(4)19(24)26-21(20,3)14-11-13(7-8-15(14)23)25-16-10-12(22)6-9-17(16)29-5/h6-11,25H,1-5H3,(H2,24,26)/t21-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 21n/an/an/an/an/a4



Hoffmann-La Roche Inc.; Siena Biotech S.p.A.

US Patent


Assay Description
BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 ...


US Patent US8815881 (2014)


BindingDB Entry DOI: 10.7270/Q2NZ86B5
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM191880
PNG
(US9187429, 5 | US9187429, 6 | US9187429, 7)
Show SMILES CCC(=O)NC1CCCc2c1cncc2-c1ccc(cc1)C#N
Show InChI InChI=1/C19H19N3O/c1-2-19(23)22-18-5-3-4-15-16(11-21-12-17(15)18)14-8-6-13(10-20)7-9-14/h6-9,11-12,18H,2-5H2,1H3,(H,22,23)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 25n/an/an/an/an/an/a



Roche Pharma Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells using 11-deoxycorticosterone as substrate assessed as formation of aldoste...


J Med Chem 58: 8054-65 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00851
BindingDB Entry DOI: 10.7270/Q2K0763C
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM191908
PNG
(US9187429, 43)
Show SMILES CCC(=O)NC1CCCc2c1cncc2-c1cc(F)c(F)cc1F
Show InChI InChI=1/C18H17F3N2O/c1-2-18(24)23-17-5-3-4-10-12(8-22-9-13(10)17)11-6-15(20)16(21)7-14(11)19/h6-9,17H,2-5H2,1H3,(H,23,24)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 27n/an/an/an/an/an/a



Roche Pharma Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells using 11-deoxycorticosterone as substrate assessed as formation of aldoste...


J Med Chem 58: 8054-65 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00851
BindingDB Entry DOI: 10.7270/Q2K0763C
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM191899
PNG
(US9187429, 30 | US9187429, 31 | US9187429, 32)
Show SMILES CCC(=O)NC1CCCc2c1cncc2-c1ccc(Cl)cc1F
Show InChI InChI=1/C18H18ClFN2O/c1-2-18(23)22-17-5-3-4-12-14(9-21-10-15(12)17)13-7-6-11(19)8-16(13)20/h6-10,17H,2-5H2,1H3,(H,22,23)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 28n/an/an/an/an/an/a



Roche Pharma Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells using 11-deoxycorticosterone as substrate assessed as formation of aldoste...


J Med Chem 58: 8054-65 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00851
BindingDB Entry DOI: 10.7270/Q2K0763C
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM130218
PNG
(US8815881, 154)
Show SMILES COc1cc(Cl)c(C)cc1Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)N(C)C(=O)C1(C)C
Show InChI InChI=1S/C22H26ClFN4O2/c1-12-9-17(18(30-6)11-15(12)23)26-13-7-8-16(24)14(10-13)22(4)21(2,3)19(29)28(5)20(25)27-22/h7-11,26H,1-6H3,(H2,25,27)/t22-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 35n/an/an/an/an/a4



Hoffmann-La Roche Inc.; Siena Biotech S.p.A.

US Patent


Assay Description
BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 ...


US Patent US8815881 (2014)


BindingDB Entry DOI: 10.7270/Q2NZ86B5
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM130203
PNG
(US8815881, 165)
Show SMILES CN1C(N)=N[C@](C)(c2cc(Nc3cc(ccc3F)C#N)ccc2F)C(C)(C)C1=O
Show InChI InChI=1/C21H21F2N5O/c1-20(2)18(29)28(4)19(25)27-21(20,3)14-10-13(6-8-15(14)22)26-17-9-12(11-24)5-7-16(17)23/h5-10,26H,1-4H3,(H2,25,27)/t21-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 39n/an/an/an/an/a4



Hoffmann-La Roche Inc.; Siena Biotech S.p.A.

US Patent


Assay Description
BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 ...


US Patent US8815881 (2014)


BindingDB Entry DOI: 10.7270/Q2NZ86B5
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM50125051
PNG
(CHEMBL3623821)
Show SMILES N#Cc1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C12H8N2/c13-8-10-3-5-11(6-4-10)12-2-1-7-14-9-12/h1-7,9H
PDB

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 40n/an/an/an/an/an/a



Roche Pharma Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells using 11-deoxycorticosterone as substrate assessed as formation of aldoste...


J Med Chem 58: 8054-65 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00851
BindingDB Entry DOI: 10.7270/Q2K0763C
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM191876
PNG
(US9187429, 1)
Show SMILES NC1CCCc2c1cncc2-c1ccc(cc1)C#N
Show InChI InChI=1/C16H15N3/c17-8-11-4-6-12(7-5-11)14-9-19-10-15-13(14)2-1-3-16(15)18/h4-7,9-10,16H,1-3,18H2
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 42n/an/an/an/an/an/a



Roche Pharma Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells using 11-deoxycorticosterone as substrate assessed as formation of aldoste...


J Med Chem 58: 8054-65 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00851
BindingDB Entry DOI: 10.7270/Q2K0763C
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM191909
PNG
(US9187429, 44)
Show SMILES CCC(=O)NC1CCCc2c1cncc2-c1ccc(F)c(F)c1
Show InChI InChI=1/C18H18F2N2O/c1-2-18(23)22-17-5-3-4-12-13(9-21-10-14(12)17)11-6-7-15(19)16(20)8-11/h6-10,17H,2-5H2,1H3,(H,22,23)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 47n/an/an/an/an/an/a



Roche Pharma Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells using 11-deoxycorticosterone as substrate assessed as formation of aldoste...


J Med Chem 58: 8054-65 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00851
BindingDB Entry DOI: 10.7270/Q2K0763C
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM130201
PNG
(US8815881, 163)
Show SMILES CN1C(N)=NC(C)(c2cc(Nc3ccc(cc3C(F)(F)F)C#N)ccc2F)C(C)(C)C1=O
Show InChI InChI=1/C22H21F4N5O/c1-20(2)18(32)31(4)19(28)30-21(20,3)14-10-13(6-7-16(14)23)29-17-8-5-12(11-27)9-15(17)22(24,25)26/h5-10,29H,1-4H3,(H2,28,30)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 62n/an/an/an/an/a4



Hoffmann-La Roche Inc.; Siena Biotech S.p.A.

US Patent


Assay Description
BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 ...


US Patent US8815881 (2014)


BindingDB Entry DOI: 10.7270/Q2NZ86B5
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM130205
PNG
(US8815881, 167)
Show SMILES CN1C(N)=N[C@](C)(c2cc(Nc3cccc(c3)C#N)ccc2F)C(C)(C)C1=O
Show InChI InChI=1/C21H22FN5O/c1-20(2)18(28)27(4)19(24)26-21(20,3)16-11-15(8-9-17(16)22)25-14-7-5-6-13(10-14)12-23/h5-11,25H,1-4H3,(H2,24,26)/t21-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 73n/an/an/an/an/a4



Hoffmann-La Roche Inc.; Siena Biotech S.p.A.

US Patent


Assay Description
BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 ...


US Patent US8815881 (2014)


BindingDB Entry DOI: 10.7270/Q2NZ86B5
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM130204
PNG
(US8815881, 166)
Show SMILES CN1C(N)=N[C@](C)(c2cc(Nc3cc(F)c(cc3F)C#N)ccc2F)C(C)(C)C1=O
Show InChI InChI=1/C21H20F3N5O/c1-20(2)18(30)29(4)19(26)28-21(20,3)13-8-12(5-6-14(13)22)27-17-9-15(23)11(10-25)7-16(17)24/h5-9,27H,1-4H3,(H2,26,28)/t21-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 80n/an/an/an/an/a4



Hoffmann-La Roche Inc.; Siena Biotech S.p.A.

US Patent


Assay Description
BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 ...


US Patent US8815881 (2014)


BindingDB Entry DOI: 10.7270/Q2NZ86B5
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM130216
PNG
(US8815881, 151)
Show SMILES CC(C)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)N(C)C(=O)C1(C)C
Show InChI InChI=1S/C18H25FN4O2/c1-10(2)14(24)21-11-7-8-13(19)12(9-11)18(5)17(3,4)15(25)23(6)16(20)22-18/h7-10H,1-6H3,(H2,20,22)(H,21,24)/t18-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 100n/an/an/an/an/a4



Hoffmann-La Roche Inc.; Siena Biotech S.p.A.

US Patent


Assay Description
BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 ...


US Patent US8815881 (2014)


BindingDB Entry DOI: 10.7270/Q2NZ86B5
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM130210
PNG
(US8815881, 172)
Show SMILES CN1C(N)=NC(C)(c2cc(Nc3ccc(OCC(F)(F)F)nc3)ccc2F)C(C)(C)C1=O
Show InChI InChI=1/C21H23F4N5O2/c1-19(2)17(31)30(4)18(26)29-20(19,3)14-9-12(5-7-15(14)22)28-13-6-8-16(27-10-13)32-11-21(23,24)25/h5-10,28H,11H2,1-4H3,(H2,26,29)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 110n/an/an/an/an/a4



Hoffmann-La Roche Inc.; Siena Biotech S.p.A.

US Patent


Assay Description
BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 ...


US Patent US8815881 (2014)


BindingDB Entry DOI: 10.7270/Q2NZ86B5
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM130200
PNG
(US8815881, 162)
Show SMILES CN1C(N)=N[C@](C)(c2cc(NC3CCCC3C#N)ccc2F)C(C)(C)C1=O
Show InChI InChI=1/C20H26FN5O/c1-19(2)17(27)26(4)18(23)25-20(19,3)14-10-13(8-9-15(14)21)24-16-7-5-6-12(16)11-22/h8-10,12,16,24H,5-7H2,1-4H3,(H2,23,25)/t12?,16?,20-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 120n/an/an/an/an/a4



Hoffmann-La Roche Inc.; Siena Biotech S.p.A.

US Patent


Assay Description
BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 ...


US Patent US8815881 (2014)


BindingDB Entry DOI: 10.7270/Q2NZ86B5
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM191883
PNG
(US9187429, 9)
Show SMILES CC(C)C(=O)NC1CCCc2c1cncc2-c1ccc(cc1)C#N
Show InChI InChI=1/C20H21N3O/c1-13(2)20(24)23-19-5-3-4-16-17(11-22-12-18(16)19)15-8-6-14(10-21)7-9-15/h6-9,11-13,19H,3-5H2,1-2H3,(H,23,24)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 123n/an/an/an/an/an/a



Roche Pharma Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells using 11-deoxycorticosterone as substrate assessed as formation of aldoste...


J Med Chem 58: 8054-65 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00851
BindingDB Entry DOI: 10.7270/Q2K0763C
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM130217
PNG
(US8815881, 153)
Show SMILES CN1C(N)=N[C@](C)(c2cc(Nc3ccc(cc3)C#N)ccc2F)C(C)(C)C1=O
Show InChI InChI=1S/C21H22FN5O/c1-20(2)18(28)27(4)19(24)26-21(20,3)16-11-15(9-10-17(16)22)25-14-7-5-13(12-23)6-8-14/h5-11,25H,1-4H3,(H2,24,26)/t21-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 130n/an/an/an/an/a4



Hoffmann-La Roche Inc.; Siena Biotech S.p.A.

US Patent


Assay Description
BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 ...


US Patent US8815881 (2014)


BindingDB Entry DOI: 10.7270/Q2NZ86B5
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM130214
PNG
(US8815881, 176)
Show SMILES CN1C(N)=N[C@](C)(c2cc(Nc3ccc(Cl)nc3)ccc2F)C(C)(C)C1=O
Show InChI InChI=1/C19H21ClFN5O/c1-18(2)16(27)26(4)17(22)25-19(18,3)13-9-11(5-7-14(13)21)24-12-6-8-15(20)23-10-12/h5-10,24H,1-4H3,(H2,22,25)/t19-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 130n/an/an/an/an/a4



Hoffmann-La Roche Inc.; Siena Biotech S.p.A.

US Patent


Assay Description
BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 ...


US Patent US8815881 (2014)


BindingDB Entry DOI: 10.7270/Q2NZ86B5
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM130208
PNG
(US8815881, 170)
Show SMILES COc1ccc(Nc2ccc(F)c(c2)C2(C)N=C(N)N(C)C(=O)C2(C)C)cn1
Show InChI InChI=1/C20H24FN5O2/c1-19(2)17(27)26(4)18(22)25-20(19,3)14-10-12(6-8-15(14)21)24-13-7-9-16(28-5)23-11-13/h6-11,24H,1-5H3,(H2,22,25)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 140n/an/an/an/an/a4



Hoffmann-La Roche Inc.; Siena Biotech S.p.A.

US Patent


Assay Description
BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 ...


US Patent US8815881 (2014)


BindingDB Entry DOI: 10.7270/Q2NZ86B5
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM130212
PNG
(US8815881, 174)
Show SMILES CN1C(N)=N[C@](C)(c2cc(Nc3cncc(F)c3)ccc2F)C(C)(C)C1=O
Show InChI InChI=1/C19H21F2N5O/c1-18(2)16(27)26(4)17(22)25-19(18,3)14-8-12(5-6-15(14)21)24-13-7-11(20)9-23-10-13/h5-10,24H,1-4H3,(H2,22,25)/t19-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 150n/an/an/an/an/a4



Hoffmann-La Roche Inc.; Siena Biotech S.p.A.

US Patent


Assay Description
BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 ...


US Patent US8815881 (2014)


BindingDB Entry DOI: 10.7270/Q2NZ86B5
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM130207
PNG
(US8815881, 169)
Show SMILES CN1C(N)=N[C@](C)(c2cc(Nc3ccc(C)c(c3)C#N)ccc2F)C(C)(C)C1=O
Show InChI InChI=1/C22H24FN5O/c1-13-6-7-15(10-14(13)12-24)26-16-8-9-18(23)17(11-16)22(4)21(2,3)19(29)28(5)20(25)27-22/h6-11,26H,1-5H3,(H2,25,27)/t22-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 180n/an/an/an/an/a4



Hoffmann-La Roche Inc.; Siena Biotech S.p.A.

US Patent


Assay Description
BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 ...


US Patent US8815881 (2014)


BindingDB Entry DOI: 10.7270/Q2NZ86B5
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Mus musculus)
BDBM8611
PNG
(4-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-5-yl}benzonit...)
Show SMILES N#Cc1ccc(cc1)C1CCCc2cncn12
Show InChI InChI=1/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2
UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 190n/an/an/an/an/an/a



Roche Pharma Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibition of mouse CYP11B2 expressed in renal leiomyoblastoma cells


J Med Chem 58: 8054-65 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00851
BindingDB Entry DOI: 10.7270/Q2K0763C
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Mus musculus)
BDBM50444549
PNG
(CHEMBL3099695)
Show SMILES Fc1cc(ccc1[C@H]1CCc2cncn12)C#N
Show InChI InChI=1/C13H10FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2/t13-/s2
UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 210n/an/an/an/an/an/a



Roche Pharma Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibition of mouse CYP11B2 expressed in renal leiomyoblastoma cells


J Med Chem 58: 8054-65 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00851
BindingDB Entry DOI: 10.7270/Q2K0763C
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM130213
PNG
(US8815881, 175)
Show SMILES CN1C(N)=N[C@](C)(c2cc(Nc3cncc(c3)C(F)(F)F)ccc2F)C(C)(C)C1=O
Show InChI InChI=1/C20H21F4N5O/c1-18(2)16(30)29(4)17(25)28-19(18,3)14-8-12(5-6-15(14)21)27-13-7-11(9-26-10-13)20(22,23)24/h5-10,27H,1-4H3,(H2,25,28)/t19-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 250n/an/an/an/an/a4



Hoffmann-La Roche Inc.; Siena Biotech S.p.A.

US Patent


Assay Description
BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 ...


US Patent US8815881 (2014)


BindingDB Entry DOI: 10.7270/Q2NZ86B5
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM130211
PNG
(US8815881, 173)
Show SMILES CN1C(N)=N[C@](C)(c2cc(Nc3ccc(nc3)C(F)(F)F)ccc2F)C(C)(C)C1=O
Show InChI InChI=1/C20H21F4N5O/c1-18(2)16(30)29(4)17(25)28-19(18,3)13-9-11(5-7-14(13)21)27-12-6-8-15(26-10-12)20(22,23)24/h5-10,27H,1-4H3,(H2,25,28)/t19-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 400n/an/an/an/an/a4



Hoffmann-La Roche Inc.; Siena Biotech S.p.A.

US Patent


Assay Description
BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 ...


US Patent US8815881 (2014)


BindingDB Entry DOI: 10.7270/Q2NZ86B5
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Mus musculus)
BDBM50125049
PNG
(CHEMBL3623830)
Show SMILES CCC(=O)N[C@@H]1CCCc2c1cncc2-c1ccc(cc1)C#N
Show InChI InChI=1/C19H19N3O/c1-2-19(23)22-18-5-3-4-15-16(11-21-12-17(15)18)14-8-6-13(10-20)7-9-14/h6-9,11-12,18H,2-5H2,1H3,(H,22,23)/t18-/s2
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 530n/an/an/an/an/an/a



Roche Pharma Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibition of mouse CYP11B2 expressed in human renal leiomyoblastoma cells using 11-deoxycorticosterone as substrate assessed as formation of aldoste...


J Med Chem 58: 8054-65 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00851
BindingDB Entry DOI: 10.7270/Q2K0763C
More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM50125050
PNG
(CHEMBL3623831)
Show SMILES CCC(=O)N[C@H]1CCCc2c1cncc2-c1ccc(cc1)C#N
Show InChI InChI=1/C19H19N3O/c1-2-19(23)22-18-5-3-4-15-16(11-21-12-17(15)18)14-8-6-13(10-20)7-9-14/h6-9,11-12,18H,2-5H2,1H3,(H,22,23)/t18-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 942n/an/an/an/an/an/a



Roche Pharma Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells using 11-deoxycorticosterone as substrate assessed as formation of aldoste...


J Med Chem 58: 8054-65 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00851
BindingDB Entry DOI: 10.7270/Q2K0763C
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM130202
PNG
(US8815881, 164)
Show SMILES CN1C(N)=NC(C)(c2cc(Nc3ccc(C)cc3)ccc2F)C(C)(C)C1=O
Show InChI InChI=1/C21H25FN4O/c1-13-6-8-14(9-7-13)24-15-10-11-17(22)16(12-15)21(4)20(2,3)18(27)26(5)19(23)25-21/h6-12,24H,1-5H3,(H2,23,25)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 1.09E+3n/an/an/an/an/a4



Hoffmann-La Roche Inc.; Siena Biotech S.p.A.

US Patent


Assay Description
BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 ...


US Patent US8815881 (2014)


BindingDB Entry DOI: 10.7270/Q2NZ86B5
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM130209
PNG
(US8815881, 171)
Show SMILES CN1C(N)=N[C@](C)(c2cc(Nc3ccc(C)nc3)ccc2F)C(C)(C)C1=O
Show InChI InChI=1/C20H24FN5O/c1-12-6-7-14(11-23-12)24-13-8-9-16(21)15(10-13)20(4)19(2,3)17(27)26(5)18(22)25-20/h6-11,24H,1-5H3,(H2,22,25)/t20-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 1.80E+3n/an/an/an/an/a4



Hoffmann-La Roche Inc.; Siena Biotech S.p.A.

US Patent


Assay Description
BACE2 enzyme ectodomain (derived from plasmid pET17b-T7-hu proBACE2) was prepared as described in Ostermann et al., Crystal Structure of Human BACE2 ...


US Patent US8815881 (2014)


BindingDB Entry DOI: 10.7270/Q2NZ86B5
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Mus musculus)
BDBM50125050
PNG
(CHEMBL3623831)
Show SMILES CCC(=O)N[C@H]1CCCc2c1cncc2-c1ccc(cc1)C#N
Show InChI InChI=1/C19H19N3O/c1-2-19(23)22-18-5-3-4-15-16(11-21-12-17(15)18)14-8-6-13(10-20)7-9-14/h6-9,11-12,18H,2-5H2,1H3,(H,22,23)/t18-/s2
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Roche Pharma Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibition of mouse CYP11B2 expressed in human renal leiomyoblastoma cells using 11-deoxycorticosterone as substrate assessed as formation of aldoste...


J Med Chem 58: 8054-65 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00851
BindingDB Entry DOI: 10.7270/Q2K0763C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50125050
PNG
(CHEMBL3623831)
Show SMILES CCC(=O)N[C@H]1CCCc2c1cncc2-c1ccc(cc1)C#N
Show InChI InChI=1/C19H19N3O/c1-2-19(23)22-18-5-3-4-15-16(11-21-12-17(15)18)14-8-6-13(10-20)7-9-14/h6-9,11-12,18H,2-5H2,1H3,(H,22,23)/t18-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



Roche Pharma Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


J Med Chem 58: 8054-65 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00851
BindingDB Entry DOI: 10.7270/Q2K0763C
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50125050
PNG
(CHEMBL3623831)
Show SMILES CCC(=O)N[C@H]1CCCc2c1cncc2-c1ccc(cc1)C#N
Show InChI InChI=1/C19H19N3O/c1-2-19(23)22-18-5-3-4-15-16(11-21-12-17(15)18)14-8-6-13(10-20)7-9-14/h6-9,11-12,18H,2-5H2,1H3,(H,22,23)/t18-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



Roche Pharma Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


J Med Chem 58: 8054-65 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00851
BindingDB Entry DOI: 10.7270/Q2K0763C
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50125050
PNG
(CHEMBL3623831)
Show SMILES CCC(=O)N[C@H]1CCCc2c1cncc2-c1ccc(cc1)C#N
Show InChI InChI=1/C19H19N3O/c1-2-19(23)22-18-5-3-4-15-16(11-21-12-17(15)18)14-8-6-13(10-20)7-9-14/h6-9,11-12,18H,2-5H2,1H3,(H,22,23)/t18-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



Roche Pharma Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


J Med Chem 58: 8054-65 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00851
BindingDB Entry DOI: 10.7270/Q2K0763C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM191883
PNG
(US9187429, 9)
Show SMILES CC(C)C(=O)NC1CCCc2c1cncc2-c1ccc(cc1)C#N
Show InChI InChI=1/C20H21N3O/c1-13(2)20(24)23-19-5-3-4-16-17(11-22-12-18(16)19)15-8-6-14(10-21)7-9-15/h6-9,11-13,19H,3-5H2,1-2H3,(H,23,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Roche Pharma Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


J Med Chem 58: 8054-65 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00851
BindingDB Entry DOI: 10.7270/Q2K0763C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50125049
PNG
(CHEMBL3623830)
Show SMILES CCC(=O)N[C@@H]1CCCc2c1cncc2-c1ccc(cc1)C#N
Show InChI InChI=1/C19H19N3O/c1-2-19(23)22-18-5-3-4-15-16(11-21-12-17(15)18)14-8-6-13(10-20)7-9-14/h6-9,11-12,18H,2-5H2,1H3,(H,22,23)/t18-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Roche Pharma Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


J Med Chem 58: 8054-65 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00851
BindingDB Entry DOI: 10.7270/Q2K0763C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM191880
PNG
(US9187429, 5 | US9187429, 6 | US9187429, 7)
Show SMILES CCC(=O)NC1CCCc2c1cncc2-c1ccc(cc1)C#N
Show InChI InChI=1/C19H19N3O/c1-2-19(23)22-18-5-3-4-15-16(11-21-12-17(15)18)14-8-6-13(10-20)7-9-14/h6-9,11-12,18H,2-5H2,1H3,(H,22,23)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Roche Pharma Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


J Med Chem 58: 8054-65 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00851
BindingDB Entry DOI: 10.7270/Q2K0763C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM191882
PNG
(US9187429, 8)
Show SMILES CC(=O)NC1CCCc2c1cncc2-c1ccc(cc1)C#N
Show InChI InChI=1/C18H17N3O/c1-12(22)21-18-4-2-3-15-16(10-20-11-17(15)18)14-7-5-13(9-19)6-8-14/h5-8,10-11,18H,2-4H2,1H3,(H,21,22)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Roche Pharma Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


J Med Chem 58: 8054-65 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00851
BindingDB Entry DOI: 10.7270/Q2K0763C
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50125049
PNG
(CHEMBL3623830)
Show SMILES CCC(=O)N[C@@H]1CCCc2c1cncc2-c1ccc(cc1)C#N
Show InChI InChI=1/C19H19N3O/c1-2-19(23)22-18-5-3-4-15-16(11-21-12-17(15)18)14-8-6-13(10-20)7-9-14/h6-9,11-12,18H,2-5H2,1H3,(H,22,23)/t18-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Roche Pharma Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


J Med Chem 58: 8054-65 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00851
BindingDB Entry DOI: 10.7270/Q2K0763C
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM191883
PNG
(US9187429, 9)
Show SMILES CC(C)C(=O)NC1CCCc2c1cncc2-c1ccc(cc1)C#N
Show InChI InChI=1/C20H21N3O/c1-13(2)20(24)23-19-5-3-4-16-17(11-22-12-18(16)19)15-8-6-14(10-21)7-9-15/h6-9,11-13,19H,3-5H2,1-2H3,(H,23,24)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Roche Pharma Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


J Med Chem 58: 8054-65 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00851
BindingDB Entry DOI: 10.7270/Q2K0763C
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM191880
PNG
(US9187429, 5 | US9187429, 6 | US9187429, 7)
Show SMILES CCC(=O)NC1CCCc2c1cncc2-c1ccc(cc1)C#N
Show InChI InChI=1/C19H19N3O/c1-2-19(23)22-18-5-3-4-15-16(11-21-12-17(15)18)14-8-6-13(10-20)7-9-14/h6-9,11-12,18H,2-5H2,1H3,(H,22,23)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Roche Pharma Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


J Med Chem 58: 8054-65 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00851
BindingDB Entry DOI: 10.7270/Q2K0763C
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM191882
PNG
(US9187429, 8)
Show SMILES CC(=O)NC1CCCc2c1cncc2-c1ccc(cc1)C#N
Show InChI InChI=1/C18H17N3O/c1-12(22)21-18-4-2-3-15-16(10-20-11-17(15)18)14-7-5-13(9-19)6-8-14/h5-8,10-11,18H,2-4H2,1H3,(H,21,22)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Roche Pharma Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


J Med Chem 58: 8054-65 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00851
BindingDB Entry DOI: 10.7270/Q2K0763C
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50125049
PNG
(CHEMBL3623830)
Show SMILES CCC(=O)N[C@@H]1CCCc2c1cncc2-c1ccc(cc1)C#N
Show InChI InChI=1/C19H19N3O/c1-2-19(23)22-18-5-3-4-15-16(11-21-12-17(15)18)14-8-6-13(10-20)7-9-14/h6-9,11-12,18H,2-5H2,1H3,(H,22,23)/t18-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Roche Pharma Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


J Med Chem 58: 8054-65 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00851
BindingDB Entry DOI: 10.7270/Q2K0763C
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM191880
PNG
(US9187429, 5 | US9187429, 6 | US9187429, 7)
Show SMILES CCC(=O)NC1CCCc2c1cncc2-c1ccc(cc1)C#N
Show InChI InChI=1/C19H19N3O/c1-2-19(23)22-18-5-3-4-15-16(11-21-12-17(15)18)14-8-6-13(10-20)7-9-14/h6-9,11-12,18H,2-5H2,1H3,(H,22,23)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Roche Pharma Research and Early Development (pRED)

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


J Med Chem 58: 8054-65 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00851
BindingDB Entry DOI: 10.7270/Q2K0763C
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 1089 total )  |  Next  |  Last  >>
Jump to: