UCSF

ZINC16969869

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 11th, 2008 10 No

Popular Name: 5-Amino-1,3,4-thiadiazole-2-sulfonamide 5-Amino-1,3,4-thiadiazole-2-sulf…

Find On: PubMed — Wikipedia — Google

CAS Number: 14949-00-9

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) -0.88 -5.22 -12.61 4 6 0 112 180.214 1 ↓
Mid Mid (pH 6-8) -0.88 -4.74 -44.86 3 6 -1 109 179.206 1 ↓

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 2090 0.80 Binding ≤ 10μM
B5SU02-5-E Alpha Carbonic Anhydrase (cluster #5 Of 6), Eukaryotic Eukaryotes 105 0.98 Binding ≤ 10μM
C0IX24-4-E Carbonic Anhydrase (cluster #4 Of 5), Eukaryotic Eukaryotes 361 0.90 Binding ≤ 10μM
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 8600 0.71 Binding ≤ 10μM
CAH12-8-E Carbonic Anhydrase XII (cluster #8 Of 9), Eukaryotic Eukaryotes 34 1.05 Binding ≤ 10μM
CAH13-2-E Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic Eukaryotes 79 0.99 Binding ≤ 10μM
CAH14-7-E Carbonic Anhydrase XIV (cluster #7 Of 8), Eukaryotic Eukaryotes 280 0.92 Binding ≤ 10μM
CAH15-6-E Carbonic Anhydrase 15 (cluster #6 Of 6), Eukaryotic Eukaryotes 48 1.02 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 7400 0.72 Binding ≤ 10μM
CAH4-12-E Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic Eukaryotes 540 0.88 Binding ≤ 10μM
CAH5A-2-E Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic Eukaryotes 2300 0.79 Binding ≤ 10μM
CAH5B-2-E Carbonic Anhydrase VB (cluster #2 Of 9), Eukaryotic Eukaryotes 2150 0.79 Binding ≤ 10μM
CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 798 0.85 Binding ≤ 10μM
CAH7-7-E Carbonic Anhydrase VII (cluster #7 Of 8), Eukaryotic Eukaryotes 5 1.16 Binding ≤ 10μM
CAH9-10-E Carbonic Anhydrase IX (cluster #10 Of 11), Eukaryotic Eukaryotes 41 1.03 Binding ≤ 10μM
CAN-3-F Carbonic Anhydrase (cluster #3 Of 3), Fungal Fungi 447 0.89 Binding ≤ 10μM
Q5AJ71-3-F Carbonic Anhydrase (cluster #3 Of 4), Fungal Fungi 832 0.85 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 105 0.98 Binding ≤ 1μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 361 0.90 Binding ≤ 1μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 60 1.01 Binding ≤ 1μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 447 0.89 Binding ≤ 1μM
CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 310 0.91 Binding ≤ 1μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 48 1.02 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 60 1.01 Binding ≤ 1μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 540 0.88 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 540 0.88 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 41 1.03 Binding ≤ 1μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 798 0.85 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 5.2 1.16 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 33 1.05 Binding ≤ 1μM
CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 79 0.99 Binding ≤ 1μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 280 0.92 Binding ≤ 1μM
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 105 0.98 Binding ≤ 10μM
CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 2090 0.80 Binding ≤ 10μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 60 1.01 Binding ≤ 10μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 361 0.90 Binding ≤ 10μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 447 0.89 Binding ≤ 10μM
CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 310 0.91 Binding ≤ 10μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 48 1.02 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 2600 0.78 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 2900 0.78 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 540 0.88 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 540 0.88 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 41 1.03 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 2300 0.79 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 2150 0.79 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 798 0.85 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 5.2 1.16 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 33 1.05 Binding ≤ 10μM
CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 79 0.99 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 280 0.92 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% )