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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.15	-5.18	-53.63	3	7	109	237.286	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-0.15	-4.78	-45.79	3	7	109	237.286	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.15	-3.64	-23.75	2	7	106	236.278	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.15	-4.1	-20.52	2	7	106	236.278	1	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
ALOGPS_SOLUBILITY	1.74e+00 g/l	DrugBank-approved
Target	Carbonic Anhydrase	Selleck Chemicals
Therapy	carbonic anhydrase inhibitor	SMDC Pharmakon
Indications	glaucoma	KeyOrganics Bioactives
PUBCHEM_SUBSTANCE_COMMENT	NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : M-5641; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE POWDER	NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT	SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: M-5641; SUPPLIER_COMMENTS: WHITE POWDER	NIH Clinical Collection via PubChem

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	170	0.68	Binding ≤ 10μM
CYNT-2-B	Carbonic Anhydrase (cluster #2 Of 3), Bacterial	Bacteria	660	0.62	Binding ≤ 10μM
P96878-1-B	PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #1 Of 2), Bacterial	Bacteria	562	0.63	Binding ≤ 10μM
Y1284-1-B	Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial	Bacteria	781	0.61	Binding ≤ 10μM
B5SU02-5-E	Alpha Carbonic Anhydrase (cluster #5 Of 6), Eukaryotic	Eukaryotes	21	0.77	Binding ≤ 10μM
C0IX24-4-E	Carbonic Anhydrase (cluster #4 Of 5), Eukaryotic	Eukaryotes	132	0.69	Binding ≤ 10μM
CAH1-1-E	Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic	Eukaryotes	780	0.61	Binding ≤ 10μM
CAH12-8-E	Carbonic Anhydrase XII (cluster #8 Of 9), Eukaryotic	Eukaryotes	3	0.85	Binding ≤ 10μM
CAH13-2-E	Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic	Eukaryotes	19	0.77	Binding ≤ 10μM
CAH14-7-E	Carbonic Anhydrase XIV (cluster #7 Of 8), Eukaryotic	Eukaryotes	43	0.74	Binding ≤ 10μM
CAH15-6-E	Carbonic Anhydrase 15 (cluster #6 Of 6), Eukaryotic	Eukaryotes	65	0.72	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic	Eukaryotes	9	0.80	Binding ≤ 10μM
CAH3-5-E	Carbonic Anhydrase III (cluster #5 Of 6), Eukaryotic	Eukaryotes	1	0.90	Binding ≤ 10μM
CAH4-12-E	Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic	Eukaryotes	36	0.74	Binding ≤ 10μM
CAH5A-2-E	Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic	Eukaryotes	65	0.72	Binding ≤ 10μM
CAH5B-2-E	Carbonic Anhydrase VB (cluster #2 Of 9), Eukaryotic	Eukaryotes	62	0.72	Binding ≤ 10μM
CAH6-1-E	Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic	Eukaryotes	10	0.80	Binding ≤ 10μM
CAH7-7-E	Carbonic Anhydrase VII (cluster #7 Of 8), Eukaryotic	Eukaryotes	2	0.87	Binding ≤ 10μM
CAH9-10-E	Carbonic Anhydrase IX (cluster #10 Of 11), Eukaryotic	Eukaryotes	27	0.76	Binding ≤ 10μM
CAH1-3-E	Carbonic Anhydrase I (cluster #3 Of 3), Eukaryotic	Eukaryotes	50	0.73	Functional ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 2), Eukaryotic	Eukaryotes	14	0.79	Functional ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 2), Eukaryotic	Eukaryotes	36	0.74	Functional ≤ 10μM
CAN-3-F	Carbonic Anhydrase (cluster #3 Of 3), Fungal	Fungi	119	0.69	Binding ≤ 10μM
Q5AJ71-3-F	Carbonic Anhydrase (cluster #3 Of 4), Fungal	Fungi	484	0.63	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
B5SU02_9CNID	B5SU02	Alpha Carbonic Anhydrase, 9cnid	21.2	0.77	Binding ≤ 1μM
CAH_METTE	P40881	Carbonic Anhydrase, Mette	140	0.69	Binding ≤ 1μM
C0IX24_9CNID	C0IX24	Carbonic Anhydrase, 9cnid	132	0.69	Binding ≤ 1μM
Q5AJ71_CANAL	Q5AJ71	Carbonic Anhydrase, Canal	14	0.79	Binding ≤ 1μM
CYNT_MYCTU	O53573	Carbonic Anhydrase, Myctu	660	0.62	Binding ≤ 1μM
CAN_YEAST	P53615	Carbonic Anhydrase, Yeast	119	0.69	Binding ≤ 1μM
CYNT_HELPY	O24855	Carbonic Anhydrase 1, Helpy	171	0.68	Binding ≤ 1μM
CAH15_MOUSE	Q99N23	Carbonic Anhydrase 15, Mouse	65	0.72	Binding ≤ 1μM
CAH1_HUMAN	P00915	Carbonic Anhydrase I, Human	100	0.70	Binding ≤ 1μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	14	0.79	Binding ≤ 1μM
CAH3_HUMAN	P07451	Carbonic Anhydrase III, Human	1.1	0.90	Binding ≤ 1μM
CAH4_BOVIN	Q95323	Carbonic Anhydrase IV, Bovin	145	0.68	Binding ≤ 1μM
CAH4_HUMAN	P22748	Carbonic Anhydrase IV, Human	240	0.66	Binding ≤ 1μM
CAH9_HUMAN	Q16790	Carbonic Anhydrase IX, Human	27	0.76	Binding ≤ 1μM
CAH5A_HUMAN	P35218	Carbonic Anhydrase VA, Human	2.5	0.86	Binding ≤ 1μM
CAH5A_MOUSE	P23589	Carbonic Anhydrase VA, Mouse	63	0.72	Binding ≤ 1μM
CAH5B_MOUSE	Q9QZA0	Carbonic Anhydrase VB, Mouse	63	0.72	Binding ≤ 1μM
CAH5B_HUMAN	Q9Y2D0	Carbonic Anhydrase VB, Human	2.5	0.86	Binding ≤ 1μM
CAH6_HUMAN	P23280	Carbonic Anhydrase VI, Human	10	0.80	Binding ≤ 1μM
CAH7_HUMAN	P43166	Carbonic Anhydrase VII, Human	2.1	0.87	Binding ≤ 1μM
CAH12_HUMAN	O43570	Carbonic Anhydrase XII, Human	3.4	0.85	Binding ≤ 1μM
CAH13_MOUSE	Q9D6N1	Carbonic Anhydrase XIII, Mouse	19	0.77	Binding ≤ 1μM
CAH13_HUMAN	Q8N1Q1	Carbonic Anhydrase XIII, Human	19	0.77	Binding ≤ 1μM
CAH14_HUMAN	Q9ULX7	Carbonic Anhydrase XIV, Human	43	0.74	Binding ≤ 1μM
P96878_MYCTU	P96878	PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE), Myctu	562	0.63	Binding ≤ 1μM
Y1284_MYCTU	P64797	Uncharacterized Protein Rv1284/MT1322, Myctu	781	0.61	Binding ≤ 1μM
B5SU02_9CNID	B5SU02	Alpha Carbonic Anhydrase, 9cnid	21.2	0.77	Binding ≤ 10μM
CYNT_MYCTU	O53573	Carbonic Anhydrase, Myctu	660	0.62	Binding ≤ 10μM
CAN_YEAST	P53615	Carbonic Anhydrase, Yeast	119	0.69	Binding ≤ 10μM
CAH_METTE	P40881	Carbonic Anhydrase, Mette	140	0.69	Binding ≤ 10μM
C0IX24_9CNID	C0IX24	Carbonic Anhydrase, 9cnid	132	0.69	Binding ≤ 10μM
Q5AJ71_CANAL	Q5AJ71	Carbonic Anhydrase, Canal	14	0.79	Binding ≤ 10μM
CYNT_HELPY	O24855	Carbonic Anhydrase 1, Helpy	171	0.68	Binding ≤ 10μM
CAH15_MOUSE	Q99N23	Carbonic Anhydrase 15, Mouse	65	0.72	Binding ≤ 10μM
CAH1_HUMAN	P00915	Carbonic Anhydrase I, Human	100	0.70	Binding ≤ 10μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	14	0.79	Binding ≤ 10μM
CAH3_HUMAN	P07451	Carbonic Anhydrase III, Human	1.1	0.90	Binding ≤ 10μM
CAH4_BOVIN	Q95323	Carbonic Anhydrase IV, Bovin	145	0.68	Binding ≤ 10μM
CAH4_HUMAN	P22748	Carbonic Anhydrase IV, Human	240	0.66	Binding ≤ 10μM
CAH9_HUMAN	Q16790	Carbonic Anhydrase IX, Human	27	0.76	Binding ≤ 10μM
CAH5A_HUMAN	P35218	Carbonic Anhydrase VA, Human	2.5	0.86	Binding ≤ 10μM
CAH5A_MOUSE	P23589	Carbonic Anhydrase VA, Mouse	63	0.72	Binding ≤ 10μM
CAH5B_HUMAN	Q9Y2D0	Carbonic Anhydrase VB, Human	2.5	0.86	Binding ≤ 10μM
CAH5B_MOUSE	Q9QZA0	Carbonic Anhydrase VB, Mouse	63	0.72	Binding ≤ 10μM
CAH6_HUMAN	P23280	Carbonic Anhydrase VI, Human	10	0.80	Binding ≤ 10μM
CAH7_HUMAN	P43166	Carbonic Anhydrase VII, Human	2.1	0.87	Binding ≤ 10μM
CAH12_HUMAN	O43570	Carbonic Anhydrase XII, Human	3.4	0.85	Binding ≤ 10μM
CAH13_MOUSE	Q9D6N1	Carbonic Anhydrase XIII, Mouse	19	0.77	Binding ≤ 10μM
CAH13_HUMAN	Q8N1Q1	Carbonic Anhydrase XIII, Human	19	0.77	Binding ≤ 10μM
CAH14_HUMAN	Q9ULX7	Carbonic Anhydrase XIV, Human	43	0.74	Binding ≤ 10μM
P96878_MYCTU	P96878	PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE), Myctu	562	0.63	Binding ≤ 10μM
Y1284_MYCTU	P64797	Uncharacterized Protein Rv1284/MT1322, Myctu	781	0.61	Binding ≤ 10μM
CAH1_HUMAN	P00915	Carbonic Anhydrase I, Human	50	0.73	Functional ≤ 10μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	14	0.79	Functional ≤ 10μM
CAH4_BOVIN	Q95323	Carbonic Anhydrase IV, Bovin	36	0.74	Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
Erythrocytes take up carbon dioxide and release oxygen	Bos taurus (CAH4_BOVIN) Homo sapiens (CAH1_HUMAN)
Erythrocytes take up oxygen and release carbon dioxide	Homo sapiens (CAH1_HUMAN) Bos taurus (CAH4_BOVIN)
Regulation of gene expression by Hypoxia-inducible Factor	Homo sapiens (CAH9_HUMAN)
Reversible hydration of carbon dioxide	Homo sapiens (CAH12_HUMAN) Bos taurus (CAH4_BOVIN) Mus musculus (CAH5A_MOUSE)

Analogs ( Draw Identity 99% 90% 80% 70% )

1536428

Synonyms (114)
Vendors (17)
Annotations (29)
Representations (4)
Notes (6)
Targets (55)
Clustered (24)
Reactome (4)
Rings (0)
Analogs (1)