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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Cav1.2/β3/α2δ-1 Calcium Channel' AND taxid = 9606   
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
Cav1.2/β3/α2δ-1 Calcium Channel


(Homo sapiens (Human))
BDBM327851
PNG
(US9663479, Formula 2 peak 2 (chiral))
Show SMILES CCC1=CC2C(C[C@]2(CN)Cc2nn[nH]n2)C1
Show InChI InChI=1S/C12H19N5/c1-2-8-3-9-5-12(7-13,10(9)4-8)6-11-14-16-17-15-11/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15,16,17)/t9?,10?,12-/m1/s1
PDB
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UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem
US Patent
n/an/a 2.10n/an/an/an/an/an/a



Novassay S.A.

US Patent


Assay Description
This section describes a scintillation proximity assay (SPA) to measure [3H] gabapentin ([3H]GBP) binding to membranes containing α2δ-1 and...


US Patent US9663479 (2017)

More data for this
Ligand-Target Pair
Cav1.2/β3/α2δ-1 Calcium Channel


(Homo sapiens (Human))
BDBM327848
PNG
(US9663479, Formula 2 (Racemic))
Show SMILES CCC1=C[C@@H]2[C@@H](C[C@]2(CN)Cc2nn[nH]n2)C1
Show InChI InChI=1S/C12H19N5/c1-2-8-3-9-5-12(7-13,10(9)4-8)6-11-14-16-17-15-11/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15,16,17)/t9-,10-,12-/m1/s1
PDB
MMDB

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PC cid
PC sid
UniChem
US Patent
n/an/a 4.20n/an/an/an/an/an/a



Novassay S.A.

US Patent


Assay Description
This section describes a scintillation proximity assay (SPA) to measure [3H] gabapentin ([3H]GBP) binding to membranes containing α2δ-1 and...


US Patent US9663479 (2017)

More data for this
Ligand-Target Pair
Cav1.2/β3/α2δ-1 Calcium Channel


(Homo sapiens (Human))
BDBM327849
PNG
(US9663479, Formula 3 (Racemic))
Show SMILES CCC1=C[C@@H]2[C@@H](C[C@]2(CN)Cc2nc(=O)o[nH]2)C1
Show InChI InChI=1S/C13H19N3O2/c1-2-8-3-9-5-13(7-14,10(9)4-8)6-11-15-12(17)18-16-11/h4,9-10H,2-3,5-7,14H2,1H3,(H,15,16,17)/t9-,10-,13-/m1/s1
PDB
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PC cid
PC sid
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US Patent
n/an/a 19n/an/an/an/an/an/a



Novassay S.A.

US Patent


Assay Description
This section describes a scintillation proximity assay (SPA) to measure [3H] gabapentin ([3H]GBP) binding to membranes containing α2δ-1 and...


US Patent US9663479 (2017)

More data for this
Ligand-Target Pair
Cav1.2/β3/α2δ-1 Calcium Channel


(Homo sapiens (Human))
BDBM327847
PNG
(US9663479, Pregabalin)
Show SMILES CC(C)CC(CN)CC(O)=O
Show InChI InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)
PDB
MMDB

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PC cid
PC sid
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US Patent
n/an/a 23n/an/an/an/an/an/a



Novassay S.A.

US Patent


Assay Description
This section describes a scintillation proximity assay (SPA) to measure [3H] gabapentin ([3H]GBP) binding to membranes containing α2δ-1 and...


US Patent US9663479 (2017)

More data for this
Ligand-Target Pair
Cav1.2/β3/α2δ-1 Calcium Channel


(Homo sapiens (Human))
BDBM327850
PNG
(US9663479, Formula 2 peak 1 (Chiral))
Show SMILES CCC1=CC2C(C[C@@]2(CN)Cc2nn[nH]n2)C1
Show InChI InChI=1S/C12H19N5/c1-2-8-3-9-5-12(7-13,10(9)4-8)6-11-14-16-17-15-11/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15,16,17)/t9?,10?,12-/m0/s1
PDB
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PC cid
PC sid
UniChem
US Patent
n/an/a 165n/an/an/an/an/an/a



Novassay S.A.

US Patent


Assay Description
This section describes a scintillation proximity assay (SPA) to measure [3H] gabapentin ([3H]GBP) binding to membranes containing α2δ-1 and...


US Patent US9663479 (2017)

More data for this
Ligand-Target Pair
Cav1.2/β3/α2δ-1 Calcium Channel


(Homo sapiens (Human))
BDBM327852
PNG
(US9663479, Formula 1 (Racemic))
Show SMILES CCNC[C@]1(Cc2nnn[nH]2)C[C@H]2CC(CC)=C[C@@H]12
Show InChI InChI=1S/C14H23N5/c1-3-10-5-11-7-14(9-15-4-2,12(11)6-10)8-13-16-18-19-17-13/h6,11-12,15H,3-5,7-9H2,1-2H3,(H,16,17,18,19)/t11-,12-,14-/m1/s1
PDB
MMDB

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PC cid
PC sid
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US Patent
n/an/a>500n/an/an/an/an/an/a



Novassay S.A.

US Patent


Assay Description
This section describes a scintillation proximity assay (SPA) to measure [3H] gabapentin ([3H]GBP) binding to membranes containing α2δ-1 and...


US Patent US9663479 (2017)

More data for this
Ligand-Target Pair