UCSF

ZINC00600748

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 24 Yes

Popular Name: INDISULAM INDISULAM

Find On: PubMed — Wikipedia — Google

CAS Number: 165668-41-7

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) 2.18 -0.04 -47.41 3 7 -1 124 384.846 4 ↓
Mid Mid (pH 6-8) 2.18 -0.12 -16.96 4 7 0 122 385.854 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CYNT-1-B Carbonic Anhydrase (cluster #1 Of 3), Bacterial Bacteria 717 0.36 Binding ≤ 10μM
P96878-1-B PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #1 Of 2), Bacterial Bacteria 15 0.46 Binding ≤ 10μM
Y1284-1-B Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial Bacteria 97 0.41 Binding ≤ 10μM
B5SU02-2-E Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic Eukaryotes 163 0.40 Binding ≤ 10μM
C0IX24-1-E Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic Eukaryotes 394 0.37 Binding ≤ 10μM
CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 97 0.41 Binding ≤ 10μM
CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 3 0.50 Binding ≤ 10μM
CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 104 0.41 Binding ≤ 10μM
CAH15-2-E Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic Eukaryotes 72 0.42 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 7840 0.30 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 65 0.42 Binding ≤ 10μM
CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 79 0.41 Binding ≤ 10μM
CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 23 0.45 Binding ≤ 10μM
CAH6-7-E Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic Eukaryotes 47 0.43 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 24 0.44 Binding ≤ 10μM
CAH1-2-E Carbonic Anhydrase I (cluster #2 Of 3), Eukaryotic Eukaryotes 31 0.44 Functional ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 2), Eukaryotic Eukaryotes 15 0.46 Functional ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 2), Eukaryotic Eukaryotes 65 0.42 Functional ≤ 10μM
CAN-1-F Carbonic Anhydrase (cluster #1 Of 3), Fungal Fungi 133 0.40 Binding ≤ 10μM
Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 15 0.46 Binding ≤ 10μM
Z80362-3-O P388 (Lymphoma Cells) (cluster #3 Of 8), Other Other 610 0.36 Functional ≤ 10μM
Z80928-5-O HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other Other 210 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 163 0.40 Binding ≤ 1μM
CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 717 0.36 Binding ≤ 1μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 15 0.46 Binding ≤ 1μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 394 0.37 Binding ≤ 1μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 133 0.40 Binding ≤ 1μM
CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 413 0.37 Binding ≤ 1μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 72 0.42 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 30 0.44 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 15 0.46 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 65 0.42 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 24 0.44 Binding ≤ 1μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 79 0.41 Binding ≤ 1μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 23 0.45 Binding ≤ 1μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 47 0.43 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 3.4 0.49 Binding ≤ 1μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 104 0.41 Binding ≤ 1μM
P96878_MYCTU P96878 PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE), Myctu 15 0.46 Binding ≤ 1μM
Y1284_MYCTU P64797 Uncharacterized Protein Rv1284/MT1322, Myctu 31 0.44 Binding ≤ 1μM
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 163 0.40 Binding ≤ 10μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 1090 0.35 Binding ≤ 10μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 394 0.37 Binding ≤ 10μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 133 0.40 Binding ≤ 10μM
CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 717 0.36 Binding ≤ 10μM
CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 413 0.37 Binding ≤ 10μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 72 0.42 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 30 0.44 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 15 0.46 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 65 0.42 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 24 0.44 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 79 0.41 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 23 0.45 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 47 0.43 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 3.4 0.49 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 104 0.41 Binding ≤ 10μM
P96878_MYCTU P96878 PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE), Myctu 15 0.46 Binding ≤ 10μM
Y1284_MYCTU P64797 Uncharacterized Protein Rv1284/MT1322, Myctu 31 0.44 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 31 0.44 Functional ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 15 0.46 Functional ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 65 0.42 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 210 0.39 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 590 0.36 Functional ≤ 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% )