UCSF

ZINC01530783

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 16 Yes

Popular Name: 4-Amino-6-chloro-1,3-benzenedisulfonamide 4-Amino-6-chloro-1,3-benzenedisu…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 121-30-2 , [121-30-2]

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) -0.66 -6.82 -16.51 6 7 0 146 285.734 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 257 - 261 Enamine Building Blocks
MP 257-261° Oakwood Chemical
MP 257...261 Enamine Building Blocks
Mp [°C] 261.9 - 263.1 Acros Organics
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
H phrase H312: Harmful in contact with skin Acros Organics
H phrase H312: Harmful in contact with skin; H332: Harmful if inhaled; H373: May cause damage to organs through prolonged or repeated exposure Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P280: Wear protective gloves/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/eye protection/face protection; P360: Rinse immediately contaminated clothing and skin with plenty of water before removing clothes; P260: Do not breathe dust/fume/gas/mist/vapors/spray; P304 + P340: IF INHALED: Remove to fres Acros Organics
R phrase R20/21: Harmful by inhalation and in contact with skin. Acros Organics
R phrase R20/21: Harmful by inhalation and in contact with skin.; R33: Danger of cumulative effects. Acros Organics
S phrase S22: Do not breathe dust. Acros Organics
S phrase S22: Do not breathe dust.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. Acros Organics
Hazard XN: Harmful Acros Organics

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 610 0.54 Binding ≤ 10μM
CYNT-1-B Carbonic Anhydrase (cluster #1 Of 3), Bacterial Bacteria 49 0.64 Binding ≤ 10μM
Y1284-1-B Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial Bacteria 1720 0.50 Binding ≤ 10μM
B5SU02-2-E Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic Eukaryotes 295 0.57 Binding ≤ 10μM
C0IX24-1-E Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic Eukaryotes 840 0.53 Binding ≤ 10μM
CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 8400 0.44 Binding ≤ 10μM
CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 44 0.64 Binding ≤ 10μM
CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 570 0.55 Binding ≤ 10μM
CAH15-2-E Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic Eukaryotes 757 0.54 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 90 0.62 Binding ≤ 10μM
CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 9700 0.44 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 160 0.59 Binding ≤ 10μM
CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 4170 0.47 Binding ≤ 10μM
CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 6210 0.46 Binding ≤ 10μM
CAH6-7-E Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic Eukaryotes 608 0.54 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 210 0.58 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 39 0.65 Binding ≤ 10μM
CAN-1-F Carbonic Anhydrase (cluster #1 Of 3), Fungal Fungi 169 0.59 Binding ≤ 10μM
Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 874 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 295 0.57 Binding ≤ 1μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 169 0.59 Binding ≤ 1μM
CAH_METTE P40881 Carbonic Anhydrase, Mette 120 0.61 Binding ≤ 1μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 840 0.53 Binding ≤ 1μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 75 0.62 Binding ≤ 1μM
CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 41 0.65 Binding ≤ 1μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 757 0.54 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 75 0.62 Binding ≤ 1μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 160 0.59 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 160 0.59 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 39 0.65 Binding ≤ 1μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 608 0.54 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 210 0.58 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 44 0.64 Binding ≤ 1μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 570 0.55 Binding ≤ 1μM
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 295 0.57 Binding ≤ 10μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 75 0.62 Binding ≤ 10μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 169 0.59 Binding ≤ 10μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 840 0.53 Binding ≤ 10μM
CAH_METTE P40881 Carbonic Anhydrase, Mette 120 0.61 Binding ≤ 10μM
CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 41 0.65 Binding ≤ 10μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 757 0.54 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 8400 0.44 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 75 0.62 Binding ≤ 10μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 9700 0.44 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 160 0.59 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 160 0.59 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 39 0.65 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 4170 0.47 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 6210 0.46 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 608 0.54 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 210 0.58 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 44 0.64 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 570 0.55 Binding ≤ 10μM
Y1284_MYCTU P64797 Uncharacterized Protein Rv1284/MT1322, Myctu 1720 0.50 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% )