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BDBM248142 Grayanotoxin III (GTX3)

SMILES: C[C@@]1(O)CC23C[C@@H](O)[C@@]4(O)[C@@H](C[C@H](O)C4(C)C)[C@](C)(O)[C@@H]2CCC1[C@H]3O

InChI Key: InChIKey=BWMFRQKICHXLSH-DYKMRRMZNA-N

Data: 12 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 248142   
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
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM248142
PNG
(Grayanotoxin III (GTX3))
Show SMILES C[C@@]1(O)CC23C[C@@H](O)[C@@]4(O)[C@@H](C[C@H](O)C4(C)C)[C@](C)(O)[C@@H]2CCC1[C@H]3O
Show InChI InChI=1/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10?,11-,12-,13-,14+,15+,17+,18+,19?,20-/s2
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510n/an/an/an/an/an/an/an/a



University of Calgary



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity. Phenol red (at a concentration of...


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM248142
PNG
(Grayanotoxin III (GTX3))
Show SMILES C[C@@]1(O)CC23C[C@@H](O)[C@@]4(O)[C@@H](C[C@H](O)C4(C)C)[C@](C)(O)[C@@H]2CCC1[C@H]3O
Show InChI InChI=1/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10?,11-,12-,13-,14+,15+,17+,18+,19?,20-/s2
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690n/an/an/an/an/an/an/an/a



University of Calgary



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity. Phenol red (at a concentration of...


Citation and Details
More data for this
Ligand-Target Pair
Carbonic Anhydrase VB


(Homo sapiens (human))
BDBM248142
PNG
(Grayanotoxin III (GTX3))
Show SMILES C[C@@]1(O)CC23C[C@@H](O)[C@@]4(O)[C@@H](C[C@H](O)C4(C)C)[C@](C)(O)[C@@H]2CCC1[C@H]3O
Show InChI InChI=1/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10?,11-,12-,13-,14+,15+,17+,18+,19?,20-/s2
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740n/an/an/an/an/an/an/an/a



University of Calgary



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity. Phenol red (at a concentration of...


Citation and Details
More data for this
Ligand-Target Pair
Carbonic Anhydrase III


(Homo sapiens (human))
BDBM248142
PNG
(Grayanotoxin III (GTX3))
Show SMILES C[C@@]1(O)CC23C[C@@H](O)[C@@]4(O)[C@@H](C[C@H](O)C4(C)C)[C@](C)(O)[C@@H]2CCC1[C@H]3O
Show InChI InChI=1/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10?,11-,12-,13-,14+,15+,17+,18+,19?,20-/s2
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760n/an/an/an/an/an/an/an/a



University of Calgary



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity. Phenol red (at a concentration of...


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 6 (CA-VI)


(Homo sapiens (Human))
BDBM248142
PNG
(Grayanotoxin III (GTX3))
Show SMILES C[C@@]1(O)CC23C[C@@H](O)[C@@]4(O)[C@@H](C[C@H](O)C4(C)C)[C@](C)(O)[C@@H]2CCC1[C@H]3O
Show InChI InChI=1/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10?,11-,12-,13-,14+,15+,17+,18+,19?,20-/s2
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860n/an/an/an/an/an/an/an/a



University of Calgary



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity. Phenol red (at a concentration of...


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM248142
PNG
(Grayanotoxin III (GTX3))
Show SMILES C[C@@]1(O)CC23C[C@@H](O)[C@@]4(O)[C@@H](C[C@H](O)C4(C)C)[C@](C)(O)[C@@H]2CCC1[C@H]3O
Show InChI InChI=1/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10?,11-,12-,13-,14+,15+,17+,18+,19?,20-/s2
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980n/an/an/an/an/an/an/an/a



University of Calgary



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity. Phenol red (at a concentration of...


Citation and Details
More data for this
Ligand-Target Pair
Carbonic Anhydrase VA


(Homo sapiens (human))
BDBM248142
PNG
(Grayanotoxin III (GTX3))
Show SMILES C[C@@]1(O)CC23C[C@@H](O)[C@@]4(O)[C@@H](C[C@H](O)C4(C)C)[C@](C)(O)[C@@H]2CCC1[C@H]3O
Show InChI InChI=1/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10?,11-,12-,13-,14+,15+,17+,18+,19?,20-/s2
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1.14E+3n/an/an/an/an/an/an/an/a



University of Calgary



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity. Phenol red (at a concentration of...


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM248142
PNG
(Grayanotoxin III (GTX3))
Show SMILES C[C@@]1(O)CC23C[C@@H](O)[C@@]4(O)[C@@H](C[C@H](O)C4(C)C)[C@](C)(O)[C@@H]2CCC1[C@H]3O
Show InChI InChI=1/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10?,11-,12-,13-,14+,15+,17+,18+,19?,20-/s2
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1.26E+3n/an/an/an/an/an/an/an/a



University of Calgary



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity. Phenol red (at a concentration of...


Citation and Details
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (human))
BDBM248142
PNG
(Grayanotoxin III (GTX3))
Show SMILES C[C@@]1(O)CC23C[C@@H](O)[C@@]4(O)[C@@H](C[C@H](O)C4(C)C)[C@](C)(O)[C@@H]2CCC1[C@H]3O
Show InChI InChI=1/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10?,11-,12-,13-,14+,15+,17+,18+,19?,20-/s2
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1.47E+3n/an/an/an/an/an/an/an/a



University of Calgary



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity. Phenol red (at a concentration of...


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM248142
PNG
(Grayanotoxin III (GTX3))
Show SMILES C[C@@]1(O)CC23C[C@@H](O)[C@@]4(O)[C@@H](C[C@H](O)C4(C)C)[C@](C)(O)[C@@H]2CCC1[C@H]3O
Show InChI InChI=1/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10?,11-,12-,13-,14+,15+,17+,18+,19?,20-/s2
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2.15E+3n/an/an/an/an/an/an/an/a



University of Calgary



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity. Phenol red (at a concentration of...


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM248142
PNG
(Grayanotoxin III (GTX3))
Show SMILES C[C@@]1(O)CC23C[C@@H](O)[C@@]4(O)[C@@H](C[C@H](O)C4(C)C)[C@](C)(O)[C@@H]2CCC1[C@H]3O
Show InChI InChI=1/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10?,11-,12-,13-,14+,15+,17+,18+,19?,20-/s2
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6.13E+3n/an/an/an/an/an/an/an/a



University of Calgary



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity. Phenol red (at a concentration of...


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM248142
PNG
(Grayanotoxin III (GTX3))
Show SMILES C[C@@]1(O)CC23C[C@@H](O)[C@@]4(O)[C@@H](C[C@H](O)C4(C)C)[C@](C)(O)[C@@H]2CCC1[C@H]3O
Show InChI InChI=1/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10?,11-,12-,13-,14+,15+,17+,18+,19?,20-/s2
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8.01E+3n/an/an/an/an/an/an/an/a



University of Calgary



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA catalysed CO2 hydration activity. Phenol red (at a concentration of...


Citation and Details
More data for this
Ligand-Target Pair