BindingDB logo
myBDB logout

BDBM239161 α-CA inhibitor, 9

SMILES: CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC([C@@H](O)C(O)[C@@H]6O[C@@H]6OC[C@@H](O)[C@H](O)C6O[C@@H]6OC(O)[C@H](O)[C@H](O)C6O)C(O)=O)[C@](C)(CO)C5CC[C@@]34C)C2C1

InChI Key: InChIKey=QKBICHOHZDWTSC-MKWAEEDUNA-N

Data: 5 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 5 hits for monomerid = 239161   
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 2


(Homo sapiens (Human))
BDBM239161
PNG
(α-CA inhibitor, 9)
Show SMILES CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC([C@@H](O)C(O)[C@@H]6O[C@@H]6OC[C@@H](O)[C@H](O)C6O[C@@H]6OC(O)[C@H](O)[C@H](O)C6O)C(O)=O)[C@](C)(CO)C5CC[C@@]34C)C2C1 |r,c:12|
Show InChI InChI=1/C46H74O18/c1-41(2)16-21-20-8-9-24-43(4)12-11-26(44(5,19-47)23(43)10-13-46(24,7)45(20,6)15-14-42(21,3)25(49)17-41)60-40-35(30(53)29(52)33(61-40)36(56)57)63-39-34(27(50)22(48)18-59-39)62-38-32(55)28(51)31(54)37(58)64-38/h8,21-35,37-40,47-55,58H,9-19H2,1-7H3,(H,56,57)/t21?,22-,23?,24?,25-,26+,27+,28+,29+,30?,31-,32?,33?,34?,35+,37?,38-,39+,40-,42-,43+,44-,45-,46-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
1.13E+3n/an/an/an/an/an/a7.4n/a



Ege University



Assay Description
CA activity was assayed by following the change in absorbance at 348 nm of 4-NPA to 4-nitrophenylate ion over a period of 3 min at 25C using a spect...


J Enzyme Inhib Med Chem 28: 412-7 (2013)


Article DOI: 10.3109/14756366.2011.651464
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM239161
PNG
(α-CA inhibitor, 9)
Show SMILES CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC([C@@H](O)C(O)[C@@H]6O[C@@H]6OC[C@@H](O)[C@H](O)C6O[C@@H]6OC(O)[C@H](O)[C@H](O)C6O)C(O)=O)[C@](C)(CO)C5CC[C@@]34C)C2C1 |r,c:12|
Show InChI InChI=1/C46H74O18/c1-41(2)16-21-20-8-9-24-43(4)12-11-26(44(5,19-47)23(43)10-13-46(24,7)45(20,6)15-14-42(21,3)25(49)17-41)60-40-35(30(53)29(52)33(61-40)36(56)57)63-39-34(27(50)22(48)18-59-39)62-38-32(55)28(51)31(54)37(58)64-38/h8,21-35,37-40,47-55,58H,9-19H2,1-7H3,(H,56,57)/t21?,22-,23?,24?,25-,26+,27+,28+,29+,30?,31-,32?,33?,34?,35+,37?,38-,39+,40-,42-,43+,44-,45-,46-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
1.98E+3n/an/an/an/an/an/a7.4n/a



Ege University



Assay Description
CA activity was assayed by following the change in absorbance at 348 nm of 4-NPA to 4-nitrophenylate ion over a period of 3 min at 25C using a spect...


J Enzyme Inhib Med Chem 28: 412-7 (2013)


Article DOI: 10.3109/14756366.2011.651464
More data for this
Ligand-Target Pair
Carbonic anhydrase 3 (CA III)


(Bos taurus (Cattle))
BDBM239161
PNG
(α-CA inhibitor, 9)
Show SMILES CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC([C@@H](O)C(O)[C@@H]6O[C@@H]6OC[C@@H](O)[C@H](O)C6O[C@@H]6OC(O)[C@H](O)[C@H](O)C6O)C(O)=O)[C@](C)(CO)C5CC[C@@]34C)C2C1 |r,c:12|
Show InChI InChI=1/C46H74O18/c1-41(2)16-21-20-8-9-24-43(4)12-11-26(44(5,19-47)23(43)10-13-46(24,7)45(20,6)15-14-42(21,3)25(49)17-41)60-40-35(30(53)29(52)33(61-40)36(56)57)63-39-34(27(50)22(48)18-59-39)62-38-32(55)28(51)31(54)37(58)64-38/h8,21-35,37-40,47-55,58H,9-19H2,1-7H3,(H,56,57)/t21?,22-,23?,24?,25-,26+,27+,28+,29+,30?,31-,32?,33?,34?,35+,37?,38-,39+,40-,42-,43+,44-,45-,46-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
2.18E+3n/an/an/an/an/an/a7.4n/a



Ege University



Assay Description
CA activity was assayed by following the change in absorbance at 348 nm of 4-NPA to 4-nitrophenylate ion over a period of 3 min at 25C using a spect...


J Enzyme Inhib Med Chem 28: 412-7 (2013)


Article DOI: 10.3109/14756366.2011.651464
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM239161
PNG
(α-CA inhibitor, 9)
Show SMILES CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC([C@@H](O)C(O)[C@@H]6O[C@@H]6OC[C@@H](O)[C@H](O)C6O[C@@H]6OC(O)[C@H](O)[C@H](O)C6O)C(O)=O)[C@](C)(CO)C5CC[C@@]34C)C2C1 |r,c:12|
Show InChI InChI=1/C46H74O18/c1-41(2)16-21-20-8-9-24-43(4)12-11-26(44(5,19-47)23(43)10-13-46(24,7)45(20,6)15-14-42(21,3)25(49)17-41)60-40-35(30(53)29(52)33(61-40)36(56)57)63-39-34(27(50)22(48)18-59-39)62-38-32(55)28(51)31(54)37(58)64-38/h8,21-35,37-40,47-55,58H,9-19H2,1-7H3,(H,56,57)/t21?,22-,23?,24?,25-,26+,27+,28+,29+,30?,31-,32?,33?,34?,35+,37?,38-,39+,40-,42-,43+,44-,45-,46-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
3.94E+3n/an/an/an/an/an/a7.4n/a



Ege University



Assay Description
CA activity was assayed by following the change in absorbance at 348 nm of 4-NPA to 4-nitrophenylate ion over a period of 3 min at 25C using a spect...


J Enzyme Inhib Med Chem 28: 412-7 (2013)


Article DOI: 10.3109/14756366.2011.651464
More data for this
Ligand-Target Pair
Carbonic anhydrase 6 (CA-VI)


(Homo sapiens (Human))
BDBM239161
PNG
(α-CA inhibitor, 9)
Show SMILES CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC([C@@H](O)C(O)[C@@H]6O[C@@H]6OC[C@@H](O)[C@H](O)C6O[C@@H]6OC(O)[C@H](O)[C@H](O)C6O)C(O)=O)[C@](C)(CO)C5CC[C@@]34C)C2C1 |r,c:12|
Show InChI InChI=1/C46H74O18/c1-41(2)16-21-20-8-9-24-43(4)12-11-26(44(5,19-47)23(43)10-13-46(24,7)45(20,6)15-14-42(21,3)25(49)17-41)60-40-35(30(53)29(52)33(61-40)36(56)57)63-39-34(27(50)22(48)18-59-39)62-38-32(55)28(51)31(54)37(58)64-38/h8,21-35,37-40,47-55,58H,9-19H2,1-7H3,(H,56,57)/t21?,22-,23?,24?,25-,26+,27+,28+,29+,30?,31-,32?,33?,34?,35+,37?,38-,39+,40-,42-,43+,44-,45-,46-/s2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
7.37E+3n/an/an/an/an/an/a7.4n/a



Ege University



Assay Description
CA activity was assayed by following the change in absorbance at 348 nm of 4-NPA to 4-nitrophenylate ion over a period of 3 min at 25C using a spect...


J Enzyme Inhib Med Chem 28: 412-7 (2013)


Article DOI: 10.3109/14756366.2011.651464
More data for this
Ligand-Target Pair