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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 270.2
BDBM191310
Wt: 269.3
BDBM191394
Wt: 254.2
BDBM191519
Wt: 265.2
BDBM191520
Wt: 270.2
BDBM191521
Wt: 240.2
BDBM191231
Wt: 254.2
BDBM191232
Wt: 239.2
BDBM191234
Wt: 268.3
BDBM191235
Wt: 256.2
BDBM191238
Wt: 255.2
BDBM191243
Wt: 268.3
BDBM191250
Wt: 255.2
BDBM191260
Wt: 268.3
BDBM191333
Wt: 253.2
BDBM191233
Displayed 1 to 15 (of 265 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 16 hits in this display   
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
Aldosterone Synthase (CYP11B2)


(Cercopithecus sabaeus)
BDBM191250
PNG
(US9181272, 20)
Show SMILES Cc1cncc(c1)-c1cnc2N(CCCc2c1)C(N)=O
Show InChI InChI=1S/C15H16N4O/c1-10-5-12(8-17-7-10)13-6-11-3-2-4-19(15(16)20)14(11)18-9-13/h5-9H,2-4H2,1H3,(H2,16,20)
MMDB

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n/an/a 2n/an/an/an/a7.4n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The aldosterone synthase inhibition assay employs cynomolgus adrenal gland mitochondria as the source of aldosterone synthase (CYP11B2). Mitochondr...


US Patent US9181272 (2015)


BindingDB Entry DOI: 10.7270/Q2VX0F93
More data for this
Ligand-Target Pair
Aldosterone Synthase (CYP11B2)


(Cercopithecus sabaeus)
BDBM191235
PNG
(US9181272, 5)
Show SMILES Cc1ccncc1-c1cnc2N(CCCc2c1)C(N)=O
Show InChI InChI=1S/C15H16N4O/c1-10-4-5-17-9-13(10)12-7-11-3-2-6-19(15(16)20)14(11)18-8-12/h4-5,7-9H,2-3,6H2,1H3,(H2,16,20)
MMDB

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n/an/a 2n/an/an/an/a7.4n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The aldosterone synthase inhibition assay employs cynomolgus adrenal gland mitochondria as the source of aldosterone synthase (CYP11B2). Mitochondr...


US Patent US9181272 (2015)


BindingDB Entry DOI: 10.7270/Q2VX0F93
More data for this
Ligand-Target Pair
Aldosterone Synthase (CYP11B2)


(Cercopithecus sabaeus)
BDBM191519
PNG
(US9181272, 289)
Show SMILES Cc1ccncc1-c1cnc2N(CCc2c1)C(N)=O
Show InChI InChI=1S/C14H14N4O/c1-9-2-4-16-8-12(9)11-6-10-3-5-18(14(15)19)13(10)17-7-11/h2,4,6-8H,3,5H2,1H3,(H2,15,19)
MMDB

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n/an/a 3.20n/an/an/an/a7.4n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The aldosterone synthase inhibition assay employs cynomolgus adrenal gland mitochondria as the source of aldosterone synthase (CYP11B2). Mitochondr...


US Patent US9181272 (2015)


BindingDB Entry DOI: 10.7270/Q2VX0F93
More data for this
Ligand-Target Pair
Aldosterone Synthase (CYP11B2)


(Cercopithecus sabaeus)
BDBM191310
PNG
(US9181272, 80)
Show SMILES NC(=O)N1CCCc2cc(cnc12)-c1cncc(O)c1
Show InChI InChI=1S/C14H14N4O2/c15-14(20)18-3-1-2-9-4-10(7-17-13(9)18)11-5-12(19)8-16-6-11/h4-8,19H,1-3H2,(H2,15,20)
MMDB

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PC sid
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Similars

n/an/a 5.20n/an/an/an/a7.4n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The aldosterone synthase inhibition assay employs cynomolgus adrenal gland mitochondria as the source of aldosterone synthase (CYP11B2). Mitochondr...


US Patent US9181272 (2015)


BindingDB Entry DOI: 10.7270/Q2VX0F93
More data for this
Ligand-Target Pair
Aldosterone Synthase (CYP11B2)


(Cercopithecus sabaeus)
BDBM191520
PNG
(US9181272, 290)
Show SMILES NC(=O)N1CCc2cc(cnc12)-c1cnccc1C#N
Show InChI InChI=1S/C14H11N5O/c15-6-10-1-3-17-8-12(10)11-5-9-2-4-19(14(16)20)13(9)18-7-11/h1,3,5,7-8H,2,4H2,(H2,16,20)
MMDB

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PC sid
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n/an/a 9.10n/an/an/an/a7.4n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The aldosterone synthase inhibition assay employs cynomolgus adrenal gland mitochondria as the source of aldosterone synthase (CYP11B2). Mitochondr...


US Patent US9181272 (2015)


BindingDB Entry DOI: 10.7270/Q2VX0F93
More data for this
Ligand-Target Pair
Aldosterone Synthase (CYP11B2)


(Cercopithecus sabaeus)
BDBM191238
PNG
(US9181272, 8)
Show SMILES NC(=O)N1CCOc2cc(cnc12)-c1cccnc1
Show InChI InChI=1S/C13H12N4O2/c14-13(18)17-4-5-19-11-6-10(8-16-12(11)17)9-2-1-3-15-7-9/h1-3,6-8H,4-5H2,(H2,14,18)
MMDB

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PC sid
UniChem

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n/an/a 9.10n/an/an/an/a7.4n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The aldosterone synthase inhibition assay employs cynomolgus adrenal gland mitochondria as the source of aldosterone synthase (CYP11B2). Mitochondr...


US Patent US9181272 (2015)


BindingDB Entry DOI: 10.7270/Q2VX0F93
More data for this
Ligand-Target Pair
Aldosterone Synthase (CYP11B2)


(Cercopithecus sabaeus)
BDBM191232
PNG
(US9181272, 2)
Show SMILES NC(=O)N1CCCc2cc(cnc12)-c1cccnc1
Show InChI InChI=1S/C14H14N4O/c15-14(19)18-6-2-4-10-7-12(9-17-13(10)18)11-3-1-5-16-8-11/h1,3,5,7-9H,2,4,6H2,(H2,15,19)
MMDB

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PC sid
UniChem

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n/an/a 15.5n/an/an/an/a7.4n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The aldosterone synthase inhibition assay employs cynomolgus adrenal gland mitochondria as the source of aldosterone synthase (CYP11B2). Mitochondr...


US Patent US9181272 (2015)


BindingDB Entry DOI: 10.7270/Q2VX0F93
More data for this
Ligand-Target Pair
Aldosterone Synthase (CYP11B2)


(Cercopithecus sabaeus)
BDBM191233
PNG
(US9181272, 3 | US9181272, 7)
Show SMILES CC(=O)N1CCCc2cc(cnc12)-c1cccnc1
Show InChI InChI=1S/C15H15N3O/c1-11(19)18-7-3-5-12-8-14(10-17-15(12)18)13-4-2-6-16-9-13/h2,4,6,8-10H,3,5,7H2,1H3
MMDB

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GoogleScholar
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PC cid
PC sid
UniChem

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n/an/a 16n/an/an/an/a7.4n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The aldosterone synthase inhibition assay employs cynomolgus adrenal gland mitochondria as the source of aldosterone synthase (CYP11B2). Mitochondr...


US Patent US9181272 (2015)


BindingDB Entry DOI: 10.7270/Q2VX0F93
More data for this
Ligand-Target Pair
Aldosterone Synthase (CYP11B2)


(Cercopithecus sabaeus)
BDBM191394
PNG
(US9181272, 164)
Show SMILES NC(=O)N1CCCc2cc(cnc12)-c1cncc(N)c1
Show InChI InChI=1S/C14H15N5O/c15-12-5-11(6-17-8-12)10-4-9-2-1-3-19(14(16)20)13(9)18-7-10/h4-8H,1-3,15H2,(H2,16,20)
MMDB

B.MOAD
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PC sid
UniChem

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n/an/a 16.3n/an/an/an/a7.4n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The aldosterone synthase inhibition assay employs cynomolgus adrenal gland mitochondria as the source of aldosterone synthase (CYP11B2). Mitochondr...


US Patent US9181272 (2015)


BindingDB Entry DOI: 10.7270/Q2VX0F93
More data for this
Ligand-Target Pair
Aldosterone Synthase (CYP11B2)


(Cercopithecus sabaeus)
BDBM191521
PNG
(US9181272, 291)
Show SMILES NC(=O)N1CCc2cc(cnc12)-c1cncc(CO)c1
Show InChI InChI=1S/C14H14N4O2/c15-14(20)18-2-1-10-4-12(7-17-13(10)18)11-3-9(8-19)5-16-6-11/h3-7,19H,1-2,8H2,(H2,15,20)
MMDB

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PC sid
UniChem

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n/an/a 17.5n/an/an/an/a7.4n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The aldosterone synthase inhibition assay employs cynomolgus adrenal gland mitochondria as the source of aldosterone synthase (CYP11B2). Mitochondr...


US Patent US9181272 (2015)


BindingDB Entry DOI: 10.7270/Q2VX0F93
More data for this
Ligand-Target Pair
Aldosterone Synthase (CYP11B2)


(Cercopithecus sabaeus)
BDBM191233
PNG
(US9181272, 3 | US9181272, 7)
Show SMILES CC(=O)N1CCCc2cc(cnc12)-c1cccnc1
Show InChI InChI=1S/C15H15N3O/c1-11(19)18-7-3-5-12-8-14(10-17-15(12)18)13-4-2-6-16-9-13/h2,4,6,8-10H,3,5,7H2,1H3
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

n/an/a 21n/an/an/an/a7.4n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The aldosterone synthase inhibition assay employs cynomolgus adrenal gland mitochondria as the source of aldosterone synthase (CYP11B2). Mitochondr...


US Patent US9181272 (2015)


BindingDB Entry DOI: 10.7270/Q2VX0F93
More data for this
Ligand-Target Pair
Aldosterone Synthase (CYP11B2)


(Cercopithecus sabaeus)
BDBM191231
PNG
(US9181272, 1)
Show SMILES NC(=O)N1CCc2cc(cnc12)-c1cccnc1
Show InChI InChI=1S/C13H12N4O/c14-13(18)17-5-3-9-6-11(8-16-12(9)17)10-2-1-4-15-7-10/h1-2,4,6-8H,3,5H2,(H2,14,18)
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

n/an/a 28n/an/an/an/a7.4n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The aldosterone synthase inhibition assay employs cynomolgus adrenal gland mitochondria as the source of aldosterone synthase (CYP11B2). Mitochondr...


US Patent US9181272 (2015)


BindingDB Entry DOI: 10.7270/Q2VX0F93
More data for this
Ligand-Target Pair
Aldosterone Synthase (CYP11B2)


(Cercopithecus sabaeus)
BDBM191260
PNG
(US9181272, 30)
Show SMILES NC(=O)N1CCCc2cc(cnc12)-c1cnccn1
Show InChI InChI=1S/C13H13N5O/c14-13(19)18-5-1-2-9-6-10(7-17-12(9)18)11-8-15-3-4-16-11/h3-4,6-8H,1-2,5H2,(H2,14,19)
MMDB

B.MOAD
DrugBank
GoogleScholar
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PC cid
PC sid
UniChem

Similars

n/an/a 110n/an/an/an/a7.4n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The aldosterone synthase inhibition assay employs cynomolgus adrenal gland mitochondria as the source of aldosterone synthase (CYP11B2). Mitochondr...


US Patent US9181272 (2015)


BindingDB Entry DOI: 10.7270/Q2VX0F93
More data for this
Ligand-Target Pair
Aldosterone Synthase (CYP11B2)


(Cercopithecus sabaeus)
BDBM191234
PNG
(US9181272, 4)
Show SMILES CC(=O)N1CCc2cc(cnc12)-c1cccnc1
Show InChI InChI=1S/C14H13N3O/c1-10(18)17-6-4-11-7-13(9-16-14(11)17)12-3-2-5-15-8-12/h2-3,5,7-9H,4,6H2,1H3
MMDB

B.MOAD
DrugBank
GoogleScholar
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PC cid
PC sid
UniChem
n/an/a 120n/an/an/an/a7.4n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The aldosterone synthase inhibition assay employs cynomolgus adrenal gland mitochondria as the source of aldosterone synthase (CYP11B2). Mitochondr...


US Patent US9181272 (2015)


BindingDB Entry DOI: 10.7270/Q2VX0F93
More data for this
Ligand-Target Pair
Aldosterone Synthase (CYP11B2)


(Cercopithecus sabaeus)
BDBM191333
PNG
(US9181272, 103)
Show SMILES CNC(=O)N1CCCc2cc(cnc12)-c1cccnc1
Show InChI InChI=1S/C15H16N4O/c1-16-15(20)19-7-3-5-11-8-13(10-18-14(11)19)12-4-2-6-17-9-12/h2,4,6,8-10H,3,5,7H2,1H3,(H,16,20)
MMDB

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PC cid
PC sid
UniChem

Similars

n/an/a 120n/an/an/an/a7.4n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The aldosterone synthase inhibition assay employs cynomolgus adrenal gland mitochondria as the source of aldosterone synthase (CYP11B2). Mitochondr...


US Patent US9181272 (2015)


BindingDB Entry DOI: 10.7270/Q2VX0F93
More data for this
Ligand-Target Pair
Aldosterone Synthase (CYP11B2)


(Cercopithecus sabaeus)
BDBM191243
PNG
(US9181272, 13)
Show SMILES NC(=O)N1CCCc2cc(cnc12)-c1cncnc1
Show InChI InChI=1S/C13H13N5O/c14-13(19)18-3-1-2-9-4-10(7-17-12(9)18)11-5-15-8-16-6-11/h4-8H,1-3H2,(H2,14,19)
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

n/an/a 130n/an/an/an/a7.4n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The aldosterone synthase inhibition assay employs cynomolgus adrenal gland mitochondria as the source of aldosterone synthase (CYP11B2). Mitochondr...


US Patent US9181272 (2015)


BindingDB Entry DOI: 10.7270/Q2VX0F93
More data for this
Ligand-Target Pair