UCSF

ZINC01676919

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 19 Yes

Popular Name: 4-amino-6-(trifluoromethyl)benzene-1,3-disulfonamide 4-amino-6-(trifluoromethyl)benze…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 654-62-6 , [654-62-6]

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) -0.44 -6.13 -16.59 6 7 0 146 319.286 3 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH-1-A Carbonic Anhydrase (cluster #1 Of 2), Archaea Archaea 950 0.44 Binding ≤ 10μM
CYNT-1-B Carbonic Anhydrase (cluster #1 Of 3), Bacterial Bacteria 412 0.47 Binding ≤ 10μM
Y1284-1-B Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial Bacteria 8100 0.38 Binding ≤ 10μM
B5SU02-2-E Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic Eukaryotes 367 0.47 Binding ≤ 10μM
C0IX24-1-E Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic Eukaryotes 481 0.47 Binding ≤ 10μM
CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 7500 0.38 Binding ≤ 10μM
CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 45 0.54 Binding ≤ 10μM
CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 680 0.45 Binding ≤ 10μM
CAH15-2-E Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic Eukaryotes 926 0.44 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 63 0.53 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 240 0.49 Binding ≤ 10μM
CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 9400 0.37 Binding ≤ 10μM
CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 6560 0.38 Binding ≤ 10μM
CAH6-7-E Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic Eukaryotes 955 0.44 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 100 0.52 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 24 0.56 Binding ≤ 10μM
CAN-1-F Carbonic Anhydrase (cluster #1 Of 3), Fungal Fungi 223 0.49 Binding ≤ 10μM
Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 63 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 367 0.47 Binding ≤ 1μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 63 0.53 Binding ≤ 1μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 223 0.49 Binding ≤ 1μM
CAH_METTE P40881 Carbonic Anhydrase, Mette 830 0.45 Binding ≤ 1μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 481 0.47 Binding ≤ 1μM
CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 402 0.47 Binding ≤ 1μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 926 0.44 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 340 0.48 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 140 0.51 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 24 0.56 Binding ≤ 1μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 955 0.44 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 100 0.52 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 45 0.54 Binding ≤ 1μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 680 0.45 Binding ≤ 1μM
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 367 0.47 Binding ≤ 10μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 6115 0.38 Binding ≤ 10μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 481 0.47 Binding ≤ 10μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 223 0.49 Binding ≤ 10μM
CAH_METTE P40881 Carbonic Anhydrase, Mette 830 0.45 Binding ≤ 10μM
CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 402 0.47 Binding ≤ 10μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 926 0.44 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 5800 0.39 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 340 0.48 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 4830 0.39 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 140 0.51 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 24 0.56 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 9400 0.37 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 6560 0.38 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 955 0.44 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 100 0.52 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 45 0.54 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 680 0.45 Binding ≤ 10μM
Y1284_MYCTU P64797 Uncharacterized Protein Rv1284/MT1322, Myctu 8100 0.38 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% )