UCSF

ZINC35999553

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 16th, 2009 11 No

Popular Name: 1,3,4-Thiadiazole-2-sulfonamide, 4,5-dihydro-5-imino-4-methyl- (9CI) 1,3,4-Thiadiazole-2-sulfonamide,…

Find On: PubMed — Wikipedia — Google

CAS Number: 86029-46-1

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

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CYNT-2-B Carbonic Anhydrase (cluster #2 Of 3), Bacterial Bacteria 2380 0.72 Binding ≤ 10μM
B5SU02-5-E Alpha Carbonic Anhydrase (cluster #5 Of 6), Eukaryotic Eukaryotes 92 0.90 Binding ≤ 10μM
C0IX24-4-E Carbonic Anhydrase (cluster #4 Of 5), Eukaryotic Eukaryotes 357 0.82 Binding ≤ 10μM
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 9300 0.64 Binding ≤ 10μM
CAH12-8-E Carbonic Anhydrase XII (cluster #8 Of 9), Eukaryotic Eukaryotes 4 1.07 Binding ≤ 10μM
CAH14-7-E Carbonic Anhydrase XIV (cluster #7 Of 8), Eukaryotic Eukaryotes 245 0.84 Binding ≤ 10μM
CAH15-6-E Carbonic Anhydrase 15 (cluster #6 Of 6), Eukaryotic Eukaryotes 49 0.93 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 19 0.98 Binding ≤ 10μM
CAH4-12-E Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic Eukaryotes 355 0.82 Binding ≤ 10μM
CAH5A-2-E Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic Eukaryotes 2160 0.72 Binding ≤ 10μM
CAH5B-2-E Carbonic Anhydrase VB (cluster #2 Of 9), Eukaryotic Eukaryotes 2075 0.72 Binding ≤ 10μM
CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 740 0.78 Binding ≤ 10μM
CAH7-7-E Carbonic Anhydrase VII (cluster #7 Of 8), Eukaryotic Eukaryotes 4 1.07 Binding ≤ 10μM
CAH9-10-E Carbonic Anhydrase IX (cluster #10 Of 11), Eukaryotic Eukaryotes 30 0.96 Binding ≤ 10μM
CAN-3-F Carbonic Anhydrase (cluster #3 Of 3), Fungal Fungi 360 0.82 Binding ≤ 10μM
Q5AJ71-3-F Carbonic Anhydrase (cluster #3 Of 4), Fungal Fungi 19 0.98 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 91.9 0.90 Binding ≤ 1μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 19 0.98 Binding ≤ 1μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 360 0.82 Binding ≤ 1μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 357 0.82 Binding ≤ 1μM
CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 494 0.80 Binding ≤ 1μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 49 0.93 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 19 0.98 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 355 0.82 Binding ≤ 1μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 355 0.82 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 30 0.96 Binding ≤ 1μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 740 0.78 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 4.3 1.06 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 4 1.07 Binding ≤ 1μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 245 0.84 Binding ≤ 1μM
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 91.9 0.90 Binding ≤ 10μM
CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 2380 0.72 Binding ≤ 10μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 1368 0.75 Binding ≤ 10μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 357 0.82 Binding ≤ 10μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 360 0.82 Binding ≤ 10μM
CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 494 0.80 Binding ≤ 10μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 49 0.93 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 9300 0.64 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 19 0.98 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 355 0.82 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 355 0.82 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 30 0.96 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 2160 0.72 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 2075 0.72 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 740 0.78 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 4.3 1.06 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 4 1.07 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 245 0.84 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.