UCSF

ZINC00002119

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 18 Yes

Popular Name: INN INN

Find On: PubMed — Wikipedia — Google

CAS Number: 61-56-3

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.51 -1.18 -19.49 2 6 0 98 290.366 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.96e+00 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
B5SU02-2-E Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic Eukaryotes 45 0.57 Binding ≤ 10μM
C0IX24-1-E Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic Eukaryotes 123 0.54 Binding ≤ 10μM
CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 374 0.50 Binding ≤ 10μM
CAH15-2-E Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic Eukaryotes 65 0.56 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 9000 0.39 Binding ≤ 10μM
CAH6-7-E Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic Eukaryotes 134 0.53 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 43 0.57 Binding ≤ 10μM
CYNT-1-B Carbonic Anhydrase (cluster #1 Of 3), Bacterial Bacteria 664 0.48 Binding ≤ 10μM
Y1284-1-B Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial Bacteria 5160 0.41 Binding ≤ 10μM
CAN-1-F Carbonic Anhydrase (cluster #1 Of 3), Fungal Fungi 1020 0.47 Binding ≤ 10μM
Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 9 0.63 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 45.2 0.57 Binding ≤ 1μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 9 0.63 Binding ≤ 1μM
CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 664 0.48 Binding ≤ 1μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 123 0.54 Binding ≤ 1μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 65 0.56 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 374 0.50 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 9 0.63 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 43 0.57 Binding ≤ 1μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 134 0.53 Binding ≤ 1μM
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 45.2 0.57 Binding ≤ 10μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 1071 0.46 Binding ≤ 10μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 1020 0.47 Binding ≤ 10μM
CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 664 0.48 Binding ≤ 10μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 123 0.54 Binding ≤ 10μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 65 0.56 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 374 0.50 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 9 0.63 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 43 0.57 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 134 0.53 Binding ≤ 10μM
Y1284_MYCTU P64797 Uncharacterized Protein Rv1284/MT1322, Myctu 5160 0.41 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Erythrocytes take up carbon dioxide and release oxygen
Erythrocytes take up oxygen and release carbon dioxide
Regulation of gene expression by Hypoxia-inducible Factor
Reversible hydration of carbon dioxide

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.