Reaction Details | |||
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Target | Carbonic anhydrase 1 | ||
Ligand | BDBM50391384 | ||
Substrate/Competitor | n/a | ||
Meas. Tech. | ChEMBL_847940 (CHEMBL2150240) | ||
Ki | 6125±n/a nM | ||
Citation | Gieling, RG; Babur, M; Mamnani, L; Burrows, N; Telfer, BA; Carta, F; Winum, JY; Scozzafava, A; Supuran, CT; Williams, KJ Antimetastatic effect of sulfamate carbonic anhydrase IX inhibitors in breast carcinoma xenografts. J Med Chem55:5591-600 (2012) [PubMed] Article | ||
More Info.: | Get all data from this article, Assay Method | ||
Carbonic anhydrase 1 | |||
Name: | Carbonic anhydrase 1 | ||
Synonyms: | CA-I | CA1 | CAB | CAH1_HUMAN | Carbonate dehydratase I | Carbonic anhydrase | Carbonic anhydrase 1 (CA I) | Carbonic anhydrase 1 (CA-I) | Carbonic anhydrase 1 (Recombinant CA I) | Carbonic anhydrase 2 (CA II) | Carbonic anhydrase B | Carbonic anhydrase I | Carbonic anhydrase I (CA I) | Carbonic anhydrase I (CA-I) | Carbonic anhydrase I (CAI) | Carbonic anhydrase I (hCA I) | Carbonic anhydrase isoenzyme I (hCA I) | hCA | ||
Type: | Enzyme | ||
Mol. Mass.: | 28873.37 | ||
Organism: | Homo sapiens (Human) | ||
Description: | P00915 | ||
Residue: | 261 | ||
Sequence: |
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BDBM50391384 | |||
n/a | |||
Name | BDBM50391384 | ||
Synonyms: | CHEMBL2148104 | ||
Type | Small organic molecule | ||
Emp. Form. | C27H19N3O8S2 | ||
Mol. Mass. | 577.585 | ||
SMILES | NS(=O)(=O)Oc1ccc(NC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)cc1 |(-14.52,-41.63,;-13.19,-40.87,;-12.09,-39.79,;-13.96,-39.53,;-11.86,-41.64,;-10.51,-40.88,;-10.51,-39.34,;-9.17,-38.57,;-7.84,-39.35,;-6.5,-38.59,;-5.18,-39.37,;-5.19,-40.9,;-3.85,-38.6,;-2.52,-39.38,;-2.52,-40.92,;-1.19,-41.69,;.13,-40.93,;.15,-39.39,;-1.18,-38.61,;1.49,-38.63,;1.51,-37.09,;2.25,-39.77,;1.46,-41.7,;1.45,-43.24,;.11,-44,;.1,-45.53,;1.43,-46.32,;1.41,-47.86,;2.77,-45.57,;2.78,-44.02,;4.12,-43.26,;4.13,-41.72,;5.47,-40.96,;5.48,-39.42,;6.81,-38.65,;4.14,-38.63,;2.82,-39.42,;2.8,-40.94,;-7.84,-40.89,;-9.17,-41.65,)| | ||
Structure |