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Compile Data Set for Download or QSAR

Found 40 hits Enz. Inhib. hit(s) with all data for entry = 50019156   
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
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50615937
PNG
(CHEMBL5284282)
Show SMILES CC(C)C[C@@H](C(N)=O)n1cc(nn1)-c1ccc(cc1)S(N)(=O)=O |r|
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2.5n/an/an/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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5.70n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50615941
PNG
(CHEMBL5290825)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)\C=N\OCc1ccc(cc1)S(N)(=O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
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8.60n/an/an/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50615937
PNG
(CHEMBL5284282)
Show SMILES CC(C)C[C@@H](C(N)=O)n1cc(nn1)-c1ccc(cc1)S(N)(=O)=O |r|
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11n/an/an/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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12n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50615934
PNG
(CHEMBL5266613)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)\C=N\OCc1ccc(cc1)S(N)(=O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(N)=O |r|
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13n/an/an/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50615943
PNG
(CHEMBL5282667)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)\C=N\OCc1ccc(cc1)S(N)(=O)=O)C(N)=O |r|
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15n/an/an/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50615938
PNG
(CHEMBL5281859)
Show SMILES C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)\C=N\OCc1ccc(cc1)S(N)(=O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O |r|
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16n/an/an/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50615942
PNG
(CHEMBL5271039)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)\C=N\OCc1ccc(cc1)S(N)(=O)=O)C(=O)N1CCC[C@H]1C(N)=O |r|
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17n/an/an/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50615944
PNG
(CHEMBL5274201)
Show SMILES NC(=O)[C@H](CO)NC(=O)\C=N\OCc1ccc(cc1)S(N)(=O)=O |r|
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23n/an/an/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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26n/an/an/an/an/an/an/an/a


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


(Homo sapiens (Human))
BDBM50615939
PNG
(CHEMBL5280346)
Show SMILES N[C@@H](CCCCNC(=O)OCc1cn(CC(=O)NCCc2ccc(cc2)S(N)(=O)=O)nn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
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36n/an/an/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50236140
PNG
(4-ethynyl benzene sulfonamide | 4-ethynylbenzenesu...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C#C
Show InChI InChI=1S/C8H7NO2S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h1,3-6H,(H2,9,10,11)
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55n/an/an/an/an/an/an/an/a


TBA



Citation and Details
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Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50615940
PNG
(CHEMBL5275727)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCNC(=O)OCc1cn(CC(=O)NCCc2ccc(cc2)S(N)(=O)=O)nn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
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66n/an/an/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50615940
PNG
(CHEMBL5275727)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCNC(=O)OCc1cn(CC(=O)NCCc2ccc(cc2)S(N)(=O)=O)nn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
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69n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50615941
PNG
(CHEMBL5290825)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)\C=N\OCc1ccc(cc1)S(N)(=O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
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76n/an/an/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50615939
PNG
(CHEMBL5280346)
Show SMILES N[C@@H](CCCCNC(=O)OCc1cn(CC(=O)NCCc2ccc(cc2)S(N)(=O)=O)nn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r|
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104n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50615934
PNG
(CHEMBL5266613)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)\C=N\OCc1ccc(cc1)S(N)(=O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(N)=O |r|
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105n/an/an/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50236140
PNG
(4-ethynyl benzene sulfonamide | 4-ethynylbenzenesu...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C#C
Show InChI InChI=1S/C8H7NO2S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h1,3-6H,(H2,9,10,11)
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150n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50615943
PNG
(CHEMBL5282667)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)\C=N\OCc1ccc(cc1)S(N)(=O)=O)C(N)=O |r|
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162n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50615942
PNG
(CHEMBL5271039)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)\C=N\OCc1ccc(cc1)S(N)(=O)=O)C(=O)N1CCC[C@H]1C(N)=O |r|
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244n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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250n/an/an/an/an/an/an/an/a


TBA



Citation and Details
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Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50615944
PNG
(CHEMBL5274201)
Show SMILES NC(=O)[C@H](CO)NC(=O)\C=N\OCc1ccc(cc1)S(N)(=O)=O |r|
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346n/an/an/an/an/an/an/an/a


TBA



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Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50615938
PNG
(CHEMBL5281859)
Show SMILES C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)\C=N\OCc1ccc(cc1)S(N)(=O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O |r|
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358n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50615935
PNG
(CHEMBL5287147)
Show SMILES NOCc1ccc(cc1)S(N)(=O)=O
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471n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50615936
PNG
(CHEMBL5278617)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CN=[N+]=[N-])cc1
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485n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50615935
PNG
(CHEMBL5287147)
Show SMILES NOCc1ccc(cc1)S(N)(=O)=O
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601n/an/an/an/an/an/an/an/a


TBA



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Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50615935
PNG
(CHEMBL5287147)
Show SMILES NOCc1ccc(cc1)S(N)(=O)=O
PDB
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844n/an/an/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50615941
PNG
(CHEMBL5290825)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)\C=N\OCc1ccc(cc1)S(N)(=O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
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936n/an/an/an/an/an/an/an/a


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Citation and Details
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Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50615936
PNG
(CHEMBL5278617)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CN=[N+]=[N-])cc1
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1.20E+3n/an/an/an/an/an/an/an/a


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Citation and Details
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Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50615934
PNG
(CHEMBL5266613)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)\C=N\OCc1ccc(cc1)S(N)(=O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(N)=O |r|
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
1.37E+3n/an/an/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50615944
PNG
(CHEMBL5274201)
Show SMILES NC(=O)[C@H](CO)NC(=O)\C=N\OCc1ccc(cc1)S(N)(=O)=O |r|
PDB
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UniProtKB/SwissProt

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UniChem
1.80E+3n/an/an/an/an/an/an/an/a


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


(Homo sapiens (Human))
BDBM50615943
PNG
(CHEMBL5282667)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)\C=N\OCc1ccc(cc1)S(N)(=O)=O)C(N)=O |r|
PDB
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2.50E+3n/an/an/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50615942
PNG
(CHEMBL5271039)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)\C=N\OCc1ccc(cc1)S(N)(=O)=O)C(=O)N1CCC[C@H]1C(N)=O |r|
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PC sid
UniChem
2.80E+3n/an/an/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50615944
PNG
(CHEMBL5274201)
Show SMILES NC(=O)[C@H](CO)NC(=O)\C=N\OCc1ccc(cc1)S(N)(=O)=O |r|
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PC cid
PC sid
UniChem
5.10E+3n/an/an/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50615935
PNG
(CHEMBL5287147)
Show SMILES NOCc1ccc(cc1)S(N)(=O)=O
PDB
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UniProtKB/SwissProt

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PC sid
UniChem
5.40E+3n/an/an/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50615942
PNG
(CHEMBL5271039)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)\C=N\OCc1ccc(cc1)S(N)(=O)=O)C(=O)N1CCC[C@H]1C(N)=O |r|
PDB
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UniProtKB/SwissProt

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9.60E+3n/an/an/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50615943
PNG
(CHEMBL5282667)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)\C=N\OCc1ccc(cc1)S(N)(=O)=O)C(N)=O |r|
PDB
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KEGG

UniProtKB/SwissProt

B.MOAD
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antibodypedia
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PC cid
PC sid
UniChem
1.40E+4n/an/an/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50615934
PNG
(CHEMBL5266613)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)\C=N\OCc1ccc(cc1)S(N)(=O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(N)=O |r|
PDB
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UniProtKB/SwissProt

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2.57E+4n/an/an/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50615941
PNG
(CHEMBL5290825)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)\C=N\OCc1ccc(cc1)S(N)(=O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
PDB
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UniProtKB/SwissProt

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antibodypedia
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PC cid
PC sid
UniChem
2.57E+4n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair