UCSF

ZINC12522340

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 17th, 2008 12 Yes

Popular Name: 4-amino-3-bromobenzenesulfonamide 4-amino-3-bromobenzenesulfonamide

Find On: PubMed — Wikipedia — Google

CAS Number: 53297-69-1

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) 0.85 -1.96 -10.2 4 4 0 86 251.105 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 153 - 155 Enamine Building Blocks
MP 153...155 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

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 280 0.76 Binding ≤ 10μM
CYNT-1-B Carbonic Anhydrase (cluster #1 Of 3), Bacterial Bacteria 463 0.74 Binding ≤ 10μM
P96878-1-B PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #1 Of 2), Bacterial Bacteria 40 0.86 Binding ≤ 10μM
Y1284-1-B Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial Bacteria 6500 0.61 Binding ≤ 10μM
B5SU02-2-E Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic Eukaryotes 104 0.81 Binding ≤ 10μM
C0IX24-1-E Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic Eukaryotes 540 0.73 Binding ≤ 10μM
CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 6500 0.61 Binding ≤ 10μM
CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 20 0.90 Binding ≤ 10μM
CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 54 0.85 Binding ≤ 10μM
CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 15 0.91 Binding ≤ 10μM
CAH15-2-E Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic Eukaryotes 83 0.83 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 7320 0.60 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 66 0.84 Binding ≤ 10μM
CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 7600 0.60 Binding ≤ 10μM
CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 3540 0.64 Binding ≤ 10μM
CAH6-7-E Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic Eukaryotes 4680 0.62 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 150 0.80 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 269 0.77 Binding ≤ 10μM
CAN-1-F Carbonic Anhydrase (cluster #1 Of 3), Fungal Fungi 248 0.77 Binding ≤ 10μM
Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 408 0.75 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 104 0.81 Binding ≤ 1μM
CAH_METTE P40881 Carbonic Anhydrase, Mette 280 0.76 Binding ≤ 1μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 40 0.86 Binding ≤ 1μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 540 0.73 Binding ≤ 1μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 248 0.77 Binding ≤ 1μM
CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 452 0.74 Binding ≤ 1μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 83 0.83 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 186 0.79 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 40 0.86 Binding ≤ 1μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 66 0.84 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 66 0.84 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 269 0.77 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 150 0.80 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 20 0.90 Binding ≤ 1μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 50 0.85 Binding ≤ 1μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 15 0.91 Binding ≤ 1μM
P96878_MYCTU P96878 PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE), Myctu 40 0.86 Binding ≤ 1μM
Y1284_MYCTU P64797 Uncharacterized Protein Rv1284/MT1322, Myctu 186 0.79 Binding ≤ 1μM
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 104 0.81 Binding ≤ 10μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 40 0.86 Binding ≤ 10μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 540 0.73 Binding ≤ 10μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 248 0.77 Binding ≤ 10μM
CAH_METTE P40881 Carbonic Anhydrase, Mette 1720 0.67 Binding ≤ 10μM
CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 452 0.74 Binding ≤ 10μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 83 0.83 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 186 0.79 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 40 0.86 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 66 0.84 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 66 0.84 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 269 0.77 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 7600 0.60 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 3540 0.64 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 4680 0.62 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 150 0.80 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 20 0.90 Binding ≤ 10μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 50 0.85 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 15 0.91 Binding ≤ 10μM
P96878_MYCTU P96878 PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE), Myctu 40 0.86 Binding ≤ 10μM
Y1284_MYCTU P64797 Uncharacterized Protein Rv1284/MT1322, Myctu 186 0.79 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% )