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Compile Data Set for Download or QSAR

Found 7 hits of ki for UniProtKB: P06026   
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
Rhizopuspepsin


(Rhizopus microsporus var. chinensis)
BDBM50070005
PNG
(((3R,6R,15R)-15-Hydroxymethyl-3-isopropyl-2,5-diox...)
Show SMILES CC(C)[C@H]1NC(=O)[C@@H](CCCCCCCC[C@H](CO)NC1=O)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C22H41N3O5/c1-15(2)18-20(28)23-16(14-26)12-10-8-6-7-9-11-13-17(19(27)25-18)24-21(29)30-22(3,4)5/h15-18,26H,6-14H2,1-5H3,(H,23,28)(H,24,29)(H,25,27)/t16-,17-,18-/m1/s1
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1.30n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Compound was evaluated for potency towards nicotinic acetylcholine receptor in rat P2 brain membranes using [3H]-nicotine as a radioligand


Bioorg Med Chem Lett 8: 357-60 (1999)

More data for this
Ligand-Target Pair
Rhizopuspepsin


(Rhizopus microsporus var. chinensis)
BDBM50022290
PNG
(2-(3-Hydroxy-6-methyl-4-{3-methyl-2-[3-methyl-2-(3...)
Show SMILES COC(=O)C(Cc1ccccc1)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C33H54N4O7/c1-19(2)15-24(26(38)18-28(40)34-25(33(43)44-9)17-23-13-11-10-12-14-23)35-31(41)30(22(7)8)37-32(42)29(21(5)6)36-27(39)16-20(3)4/h10-14,19-22,24-26,29-30,38H,15-18H2,1-9H3,(H,34,40)(H,35,41)(H,36,39)(H,37,42)/t24-,25?,26-,29-,30-/m0/s1
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11n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of R. chinensis pepsin


J Med Chem 30: 286-95 (1987)

More data for this
Ligand-Target Pair
Rhizopuspepsin


(Rhizopus microsporus var. chinensis)
BDBM50022287
PNG
(8-Acetylamino-3-hydroxy-4-{3-methyl-2-[3-methyl-2-...)
Show SMILES CCOC(=O)C[C@H](O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C27H50N4O7/c1-9-38-23(35)15-21(33)20(12-10-11-13-28-19(8)32)29-26(36)25(18(6)7)31-27(37)24(17(4)5)30-22(34)14-16(2)3/h16-18,20-21,24-25,33H,9-15H2,1-8H3,(H,28,32)(H,29,36)(H,30,34)(H,31,37)/t20-,21-,24?,25+/m0/s1
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29n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of R. chinensis pepsin


J Med Chem 30: 286-95 (1987)

More data for this
Ligand-Target Pair
Rhizopuspepsin


(Rhizopus microsporus var. chinensis)
BDBM50022285
PNG
((3S,4S) Acetate7-ethoxycarbonyl-6-hydroxy-5-{3-met...)
Show SMILES CCOC(=O)C[C@H](O)[C@H](CCCC[NH3+])NC(=O)[C@H](NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C25H48N4O6/c1-8-35-21(32)14-19(30)18(11-9-10-12-26)27-24(33)23(17(6)7)29-25(34)22(16(4)5)28-20(31)13-15(2)3/h15-19,22-23,30H,8-14,26H2,1-7H3,(H,27,33)(H,28,31)(H,29,34)/p+1/t18-,19-,22?,23+/m0/s1
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33n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of R. chinensis pepsin


J Med Chem 30: 286-95 (1987)

More data for this
Ligand-Target Pair
Rhizopuspepsin


(Rhizopus microsporus var. chinensis)
BDBM50017789
PNG
((3S,4S)-3-Hydroxy-6-methyl-4-{3-methyl-2-[3-methyl...)
Show SMILES CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C25H47N3O6/c1-10-34-21(31)13-19(29)18(11-14(2)3)26-24(32)23(17(8)9)28-25(33)22(16(6)7)27-20(30)12-15(4)5/h14-19,22-23,29H,10-13H2,1-9H3,(H,26,32)(H,27,30)(H,28,33)/t18-,19-,22-,23-/m0/s1
PDB

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42n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of R. chinensis pepsin


J Med Chem 30: 286-95 (1987)

More data for this
Ligand-Target Pair
Rhizopuspepsin


(Rhizopus microsporus var. chinensis)
BDBM50022289
PNG
(Acetate6-ethoxycarbonyl-5-hydroxy-4-{3-methyl-2-[3...)
Show SMILES CCOC(=O)CC(O)[C@H](CCC[NH3+])NC(=O)[C@H](NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C24H46N4O6/c1-8-34-20(31)13-18(29)17(10-9-11-25)26-23(32)22(16(6)7)28-24(33)21(15(4)5)27-19(30)12-14(2)3/h14-18,21-22,29H,8-13,25H2,1-7H3,(H,26,32)(H,27,30)(H,28,33)/p+1/t17-,18?,21?,22+/m0/s1
PDB

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47n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of R. chinensis pepsin


J Med Chem 30: 286-95 (1987)

More data for this
Ligand-Target Pair
Rhizopuspepsin


(Rhizopus microsporus var. chinensis)
BDBM50070006
PNG
(((Z)-(3R,6R,15R)-15-Hydroxymethyl-3-isopropyl-2,5-...)
Show SMILES CC(C)[C@H]1NC(=O)[C@@H](CCC\C=C/CCC[C@H](CO)NC1=O)NC(=O)OC(C)(C)C |c:11|
Show InChI InChI=1S/C22H39N3O5/c1-15(2)18-20(28)23-16(14-26)12-10-8-6-7-9-11-13-17(19(27)25-18)24-21(29)30-22(3,4)5/h6-7,15-18,26H,8-14H2,1-5H3,(H,23,28)(H,24,29)(H,25,27)/b7-6-/t16-,17-,18-/m1/s1
PDB

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336n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity towards nicotinic acetylcholine receptor in rat P2 brain membranes using [3H]-nicotine as a radioligan...


Bioorg Med Chem Lett 8: 357-60 (1999)

More data for this
Ligand-Target Pair