ZINC 12

Analogs

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Vendors

• BioSynth

  • Q-201861

• MedChem Express

  • HY-B0235

• MicroSource Pharmakon

  • 01500590

• MicroSource US Drugs

  • 01500590

• Prestwick Chemical

  • Prestw-825

And 2 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1-5-E	Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic	Eukaryotes	345	0.45	Binding ≤ 10μM
CAH12-1-E	Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic	Eukaryotes	312	0.46	Binding ≤ 10μM
CAH13-1-E	Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic	Eukaryotes	645	0.43	Binding ≤ 10μM
CAH14-1-E	Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic	Eukaryotes	3450	0.38	Binding ≤ 10μM
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	91	0.49	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	449	0.44	Binding ≤ 10μM
CAH5A-1-E	Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic	Eukaryotes	763	0.43	Binding ≤ 10μM
CAH5B-1-E	Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic	Eukaryotes	134	0.48	Binding ≤ 10μM
CAH6-7-E	Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic	Eukaryotes	2459	0.39	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	8	0.57	Binding ≤ 10μM
CAH9-1-E	Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic	Eukaryotes	87	0.49	Binding ≤ 10μM

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)	1.11	-3.71	-17.79	4	7	0	118	380.662	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	-4.11	-42.69	3	7	-1	120	379.654	2	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• BioSynth

  • Q-201861

• MedChem Express

  • HY-B0235

• MicroSource Pharmakon

  • 01500590

• MicroSource US Drugs

  • 01500590

• Prestwick Chemical

  • Prestw-825

And 2 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1-5-E	Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic	Eukaryotes	345	0.45	Binding ≤ 10μM
CAH12-1-E	Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic	Eukaryotes	312	0.46	Binding ≤ 10μM
CAH13-1-E	Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic	Eukaryotes	645	0.43	Binding ≤ 10μM
CAH14-1-E	Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic	Eukaryotes	3450	0.38	Binding ≤ 10μM
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	91	0.49	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	449	0.44	Binding ≤ 10μM
CAH5A-1-E	Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic	Eukaryotes	763	0.43	Binding ≤ 10μM
CAH5B-1-E	Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic	Eukaryotes	134	0.48	Binding ≤ 10μM
CAH6-7-E	Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic	Eukaryotes	2459	0.39	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	8	0.57	Binding ≤ 10μM
CAH9-1-E	Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic	Eukaryotes	87	0.49	Binding ≤ 10μM

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)	1.11	-3.72	-17.55	4	7	0	118	380.662	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	-4.23	-39.73	3	7	-1	120	379.654	2	↓ MOL2 SDF SMILES Flexibase

Analogs

57255

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Vendors

• Vitas-M

  • STK686335

• eMolecules

  • 535944

• AK Scientific

  • H530

• Angene Building Blocks

  • AGN-PC-0UBHCY

• APIChem

  • AC-11367

And 25 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1-1-E	Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic	Eukaryotes	348	0.41	Binding ≤ 10μM
CAH12-1-E	Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic	Eukaryotes	5	0.53	Binding ≤ 10μM
CAH13-1-E	Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic	Eukaryotes	15	0.50	Binding ≤ 10μM
CAH14-1-E	Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic	Eukaryotes	4130	0.34	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic	Eukaryotes	138	0.44	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	196	0.43	Binding ≤ 10μM
CAH5A-1-E	Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic	Eukaryotes	917	0.38	Binding ≤ 10μM
CAH5B-1-E	Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic	Eukaryotes	9	0.51	Binding ≤ 10μM
CAH6-1-E	Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic	Eukaryotes	1347	0.37	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	3	0.54	Binding ≤ 10μM
CAH9-1-E	Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic	Eukaryotes	23	0.49	Binding ≤ 10μM

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)	1.22	-2.11	-15.19	4	6	0	109	338.772	2	↓ MOL2 SDF SMILES Flexibase

Analogs

20253

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Vendors

• Vitas-M

  • STK686335

• eMolecules

  • 535944

• AK Scientific

  • H530

• Angene Building Blocks

  • AGN-PC-0UBHCY

• APIChem

  • AC-11367

And 25 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1-1-E	Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic	Eukaryotes	348	0.41	Binding ≤ 10μM
CAH12-1-E	Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic	Eukaryotes	5	0.53	Binding ≤ 10μM
CAH13-1-E	Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic	Eukaryotes	15	0.50	Binding ≤ 10μM
CAH14-1-E	Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic	Eukaryotes	4130	0.34	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic	Eukaryotes	138	0.44	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	196	0.43	Binding ≤ 10μM
CAH5A-1-E	Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic	Eukaryotes	917	0.38	Binding ≤ 10μM
CAH5B-1-E	Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic	Eukaryotes	9	0.51	Binding ≤ 10μM
CAH6-1-E	Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic	Eukaryotes	1347	0.37	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	3	0.54	Binding ≤ 10μM
CAH9-1-E	Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic	Eukaryotes	23	0.49	Binding ≤ 10μM

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)	1.22	-2.05	-19.26	4	6	0	109	338.772	2	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STL146399

• Vitas-M BB

  • BBL011325

• eMolecules

  • 30075633
  • 1839915
  • 3759695

And 62 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1-2-E	Carbonic Anhydrase I (cluster #2 Of 12), Eukaryotic	Eukaryotes	790	1.07	Binding ≤ 10μM
CAH2-2-E	Carbonic Anhydrase II (cluster #2 Of 15), Eukaryotic	Eukaryotes	3100	0.96	Binding ≤ 10μM
CAH4-2-E	Carbonic Anhydrase IV (cluster #2 Of 16), Eukaryotic	Eukaryotes	6500	0.91	Binding ≤ 10μM
Z80076-2-O	CEM-SS (T-cell Leukemia) (cluster #2 Of 5), Other	Other	2	1.52	Functional ≤ 10μM
Z80295-3-O	MT4 (Lymphocytes) (cluster #3 Of 8), Other	Other	137	1.20	Functional ≤ 10μM

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)	1.82	5.22	-40.58	0	1	-1	3	148.276	3	↓ MOL2 SDF SMILES Flexibase

Analogs

33799539

44608728

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Vendors

• Vitas-M

  • STL371943

• Vitas-M BB

  • BBL027711

• eMolecules

  • 494487
  • 206844175
  • 207080858

And 53 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTSI-1-B	CpG DNA Methylase (cluster #1 Of 2), Bacterial	Bacteria	30	0.39	Binding ≤ 10μM
A4-1-E	Beta Amyloid A4 Protein (cluster #1 Of 5), Eukaryotic	Eukaryotes	800	0.32	Binding ≤ 10μM
CAH1-1-E	Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic	Eukaryotes	2410	0.29	Binding ≤ 10μM
CAH12-2-E	Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic	Eukaryotes	3480	0.28	Binding ≤ 10μM
CAH13-1-E	Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic	Eukaryotes	6850	0.27	Binding ≤ 10μM
CAH15-4-E	Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic	Eukaryotes	5090	0.27	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic	Eukaryotes	380	0.33	Binding ≤ 10μM
CAH4-3-E	Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic	Eukaryotes	4970	0.28	Binding ≤ 10μM
CAH5B-4-E	Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic	Eukaryotes	9460	0.26	Binding ≤ 10μM
CAH6-8-E	Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic	Eukaryotes	9940	0.26	Binding ≤ 10μM
CAH7-2-E	Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic	Eukaryotes	9300	0.26	Binding ≤ 10μM
CAH9-3-E	Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic	Eukaryotes	4050	0.28	Binding ≤ 10μM
DHB3-1-E	Estradiol 17-beta-dehydrogenase 3 (cluster #1 Of 4), Eukaryotic	Eukaryotes	9000	0.26	Binding ≤ 10μM
KPCE-5-E	Protein Kinase C Epsilon (cluster #5 Of 5), Eukaryotic	Eukaryotes	8810	0.26	Binding ≤ 10μM
LGUL-2-E	Glyoxalase I (cluster #2 Of 2), Eukaryotic	Eukaryotes	10000	0.26	Binding ≤ 10μM
LOX5-4-E	Arachidonate 5-lipoxygenase (cluster #4 Of 6), Eukaryotic	Eukaryotes	8000	0.26	Binding ≤ 10μM
MMP9-1-E	Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	8500	0.26	Binding ≤ 10μM
NOS2-4-E	Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic	Eukaryotes	6000	0.27	Binding ≤ 10μM
PGH1-6-E	Cyclooxygenase-1 (cluster #6 Of 6), Eukaryotic	Eukaryotes	8800	0.26	Binding ≤ 10μM
Q8HY88-1-E	Potassium Channel Subfamily K Member 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	930	0.31	Binding ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4300	0.28	ADME/T ≤ 10μM
Z103192-1-O	Trypanosoma Evansi (cluster #1 Of 2), Other	Other	2000	0.30	Functional ≤ 10μM
Z50420-1-O	Trypanosoma Brucei Brucei (cluster #1 Of 7), Other	Other	4800	0.28	Functional ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	4210	0.28	Functional ≤ 10μM
Z50515-1-O	Human Herpesvirus 2 (cluster #1 Of 2), Other	Other	10	0.41	Functional ≤ 10μM
Z50518-1-O	Human Herpesvirus 4 (cluster #1 Of 5), Other	Other	10	0.41	Functional ≤ 10μM
Z50600-2-O	Vaccinia Virus (cluster #2 Of 2), Other	Other	10	0.41	Functional ≤ 10μM
Z50602-1-O	Human Herpesvirus 1 (cluster #1 Of 5), Other	Other	10	0.41	Functional ≤ 10μM
Z50607-3-O	Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other	Other	37	0.39	Functional ≤ 10μM
Z50651-2-O	Vesicular Stomatitis Virus (cluster #2 Of 2), Other	Other	10	0.41	Functional ≤ 10μM
Z50658-4-O	Human Immunodeficiency Virus 2 (cluster #4 Of 4), Other	Other	37	0.39	Functional ≤ 10μM
Z80186-2-O	K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other	Other	6810	0.27	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	5580	0.27	Functional ≤ 10μM
Z80244-4-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other	Other	9700	0.26	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	7700	0.27	Functional ≤ 10μM
Z80418-2-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other	Other	8300	0.26	Functional ≤ 10μM
Z80548-3-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 5), Other	Other	1210	0.31	Functional ≤ 10μM
Z80612-1-O	2008 (Ovarian Carcinoma Cells) (cluster #1 Of 2), Other	Other	5000	0.27	Functional ≤ 10μM
Z81170-1-O	LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other	Other	8500	0.26	Functional ≤ 10μM
Z81186-1-O	LS174T (Colon Adencocarcinoma Cells) (cluster #1 Of 2), Other	Other	6500	0.27	Functional ≤ 10μM
Z81252-1-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other	Other	7600	0.27	Functional ≤ 10μM
Z80193-1-O	L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 4), Other	Other	9000	0.26	ADME/T ≤ 10μM
Z80874-1-O	CEM (T-cell Leukemia) (cluster #1 Of 4), Other	Other	8700	0.26	ADME/T ≤ 10μM

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)	2.30	7.14	-22.28	2	6	0	93	368.385	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	5.47	-58.07	2	6	-1	99	367.377	7	↓ MOL2 SDF SMILES Flexibase

Analogs

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Vendors

• Vitas-M

  • STL373576

• Vitas-M BB

  • BBL029086

• eMolecules

  • 901601

• ACT Chemical BB

  • ACT02648

• Active BioPharma

  • 1607

And 34 More

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	140	0.37	Binding ≤ 10μM
CYNT-1-B	Carbonic Anhydrase (cluster #1 Of 3), Bacterial	Bacteria	713	0.33	Binding ≤ 10μM
B5SU02-2-E	Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic	Eukaryotes	34	0.40	Binding ≤ 10μM
C0IX24-1-E	Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic	Eukaryotes	690	0.33	Binding ≤ 10μM
CAH12-1-E	Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic	Eukaryotes	18	0.42	Binding ≤ 10μM
CAH13-1-E	Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic	Eukaryotes	98	0.38	Binding ≤ 10μM
CAH14-1-E	Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic	Eukaryotes	689	0.33	Binding ≤ 10μM
CAH15-2-E	Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic	Eukaryotes	45	0.40	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic	Eukaryotes	21	0.41	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	290	0.35	Binding ≤ 10μM
CAH5A-1-E	Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic	Eukaryotes	794	0.33	Binding ≤ 10μM
CAH5B-1-E	Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic	Eukaryotes	93	0.38	Binding ≤ 10μM
CAH6-2-E	Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic	Eukaryotes	94	0.38	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	2170	0.30	Binding ≤ 10μM
CAH9-1-E	Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic	Eukaryotes	16	0.42	Binding ≤ 10μM
COX2-1-E	Cytochrome C Oxidase Subunit 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	60	0.39	Binding ≤ 10μM
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	810	0.33	Binding ≤ 10μM
PGH1-1-E	Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic	Eukaryotes	9730	0.27	Binding ≤ 10μM
PGH2-4-E	Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic	Eukaryotes	9	0.43	Binding ≤ 10μM
Q8HZR1-1-E	Cyclooxygenase-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5570	0.28	Binding ≤ 10μM
Q8SPQ9-2-E	Cyclooxygenase-2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	900	0.33	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 2), Eukaryotic	Eukaryotes	21	0.41	Functional ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 2), Eukaryotic	Eukaryotes	290	0.35	Functional ≤ 10μM
PGH1-1-E	Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2000	0.31	Functional ≤ 10μM
PGH2-1-E	Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3600	0.29	Functional ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	10000	0.27	ADME/T ≤ 10μM
CAN-1-F	Carbonic Anhydrase (cluster #1 Of 3), Fungal	Fungi	108	0.38	Binding ≤ 10μM
Q5AJ71-1-F	Carbonic Anhydrase (cluster #1 Of 4), Fungal	Fungi	21	0.41	Binding ≤ 10μM
Z100741-1-O	MC9 (Mast Cells) (cluster #1 Of 2), Other	Other	400	0.34	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	6670	0.28	Functional ≤ 10μM
Z80548-1-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other	Other	5000	0.29	Functional ≤ 10μM

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)	3.61	5.33	-11.94	2	5	0	78	381.379	4	↓ MOL2 SDF SMILES Flexibase

Analogs

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Vendors

• Vitas-M

  • STL372961

• Vitas-M BB

  • BBL027704

• eMolecules

  • 498259

• Molport

  • MolPort-002-317-350

• Acros Organics

  • 11232

And 46 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH12-3-E	Carbonic Anhydrase XII (cluster #3 Of 9), Eukaryotic	Eukaryotes	450	1.27	Binding ≤ 10μM
CAH13-5-E	Carbonic Anhydrase XIII (cluster #5 Of 7), Eukaryotic	Eukaryotes	630	1.24	Binding ≤ 10μM
CAH14-2-E	Carbonic Anhydrase XIV (cluster #2 Of 8), Eukaryotic	Eukaryotes	500	1.26	Binding ≤ 10μM
CAH15-3-E	Carbonic Anhydrase 15 (cluster #3 Of 6), Eukaryotic	Eukaryotes	650	1.24	Binding ≤ 10μM
CAH3-3-E	Carbonic Anhydrase III (cluster #3 Of 6), Eukaryotic	Eukaryotes	500	1.26	Binding ≤ 10μM
CAH4-2-E	Carbonic Anhydrase IV (cluster #2 Of 16), Eukaryotic	Eukaryotes	52	1.46	Binding ≤ 10μM
CAH5A-4-E	Carbonic Anhydrase VA (cluster #4 Of 10), Eukaryotic	Eukaryotes	44	1.47	Binding ≤ 10μM
CAH5B-5-E	Carbonic Anhydrase VB (cluster #5 Of 9), Eukaryotic	Eukaryotes	540	1.25	Binding ≤ 10μM
CAH6-3-E	Carbonic Anhydrase VI (cluster #3 Of 8), Eukaryotic	Eukaryotes	740	1.23	Binding ≤ 10μM
CAH7-3-E	Carbonic Anhydrase VII (cluster #3 Of 8), Eukaryotic	Eukaryotes	420	1.28	Binding ≤ 10μM
CAH9-4-E	Carbonic Anhydrase IX (cluster #4 Of 11), Eukaryotic	Eukaryotes	380	1.28	Binding ≤ 10μM

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)	-1.03	-0.77	-93.66	6	2	2	55	104.197	4	↓ MOL2 SDF SMILES Flexibase

Analogs

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Vendors

• Alfa-Aesar

  • H56089

• Anward

  • ANW-13801

• Ark Pharm Building Blocks

  • AK163088

• Bide Pharmatech BB

  • BD106648

• Catsyn

  • GC10225

And 9 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH12-3-E	Carbonic Anhydrase XII (cluster #3 Of 9), Eukaryotic	Eukaryotes	520	0.55	Binding ≤ 10μM
CAH13-5-E	Carbonic Anhydrase XIII (cluster #5 Of 7), Eukaryotic	Eukaryotes	580	0.55	Binding ≤ 10μM
CAH14-2-E	Carbonic Anhydrase XIV (cluster #2 Of 8), Eukaryotic	Eukaryotes	740	0.54	Binding ≤ 10μM
CAH15-3-E	Carbonic Anhydrase 15 (cluster #3 Of 6), Eukaryotic	Eukaryotes	760	0.54	Binding ≤ 10μM
CAH3-3-E	Carbonic Anhydrase III (cluster #3 Of 6), Eukaryotic	Eukaryotes	520	0.55	Binding ≤ 10μM
CAH4-2-E	Carbonic Anhydrase IV (cluster #2 Of 16), Eukaryotic	Eukaryotes	53	0.64	Binding ≤ 10μM
CAH5A-4-E	Carbonic Anhydrase VA (cluster #4 Of 10), Eukaryotic	Eukaryotes	47	0.64	Binding ≤ 10μM
CAH5B-5-E	Carbonic Anhydrase VB (cluster #5 Of 9), Eukaryotic	Eukaryotes	710	0.54	Binding ≤ 10μM
CAH6-3-E	Carbonic Anhydrase VI (cluster #3 Of 8), Eukaryotic	Eukaryotes	780	0.53	Binding ≤ 10μM
CAH7-3-E	Carbonic Anhydrase VII (cluster #3 Of 8), Eukaryotic	Eukaryotes	730	0.54	Binding ≤ 10μM
CAH9-4-E	Carbonic Anhydrase IX (cluster #4 Of 11), Eukaryotic	Eukaryotes	310	0.57	Binding ≤ 10μM

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)	0.43	4.28	-76.18	2	4	2	15	232.416	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	1.76	-34.18	1	4	1	14	231.408	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.43	6.66	-166.39	3	4	3	17	233.424	9	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK763966

• Vitas-M BB

  • BBL015556

• eMolecules

  • 489269
  • 979894

• Molport

  • MolPort-001-786-003

And 52 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH12-4-E	Carbonic Anhydrase XII (cluster #4 Of 9), Eukaryotic	Eukaryotes	380	0.64	Binding ≤ 10μM
CAH13-6-E	Carbonic Anhydrase XIII (cluster #6 Of 7), Eukaryotic	Eukaryotes	620	0.62	Binding ≤ 10μM
CAH14-3-E	Carbonic Anhydrase XIV (cluster #3 Of 8), Eukaryotic	Eukaryotes	590	0.62	Binding ≤ 10μM
CAH15-1-E	Carbonic Anhydrase 15 (cluster #1 Of 6), Eukaryotic	Eukaryotes	570	0.62	Binding ≤ 10μM
CAH3-1-E	Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic	Eukaryotes	420	0.64	Binding ≤ 10μM
CAH4-4-E	Carbonic Anhydrase IV (cluster #4 Of 16), Eukaryotic	Eukaryotes	58	0.72	Binding ≤ 10μM
CAH5A-5-E	Carbonic Anhydrase VA (cluster #5 Of 10), Eukaryotic	Eukaryotes	48	0.73	Binding ≤ 10μM
CAH5B-6-E	Carbonic Anhydrase VB (cluster #6 Of 9), Eukaryotic	Eukaryotes	61	0.72	Binding ≤ 10μM
CAH6-4-E	Carbonic Anhydrase VI (cluster #4 Of 8), Eukaryotic	Eukaryotes	640	0.62	Binding ≤ 10μM
CAH7-4-E	Carbonic Anhydrase VII (cluster #4 Of 8), Eukaryotic	Eukaryotes	360	0.64	Binding ≤ 10μM
CAH9-5-E	Carbonic Anhydrase IX (cluster #5 Of 11), Eukaryotic	Eukaryotes	510	0.63	Binding ≤ 10μM

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)	1.76	3.84	-49.82	4	2	1	40	187.266	3	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• NCI Plated 2007

  • 683852

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH14-8-E	Carbonic Anhydrase XIV (cluster #8 Of 8), Eukaryotic	Eukaryotes	6700	0.28	Binding ≤ 10μM
CAH4-5-E	Carbonic Anhydrase IV (cluster #5 Of 16), Eukaryotic	Eukaryotes	116	0.37	Binding ≤ 10μM
CAH5A-10-E	Carbonic Anhydrase VA (cluster #10 Of 10), Eukaryotic	Eukaryotes	1260	0.32	Binding ≤ 10μM
CAH5B-5-E	Carbonic Anhydrase VB (cluster #5 Of 9), Eukaryotic	Eukaryotes	1050	0.32	Binding ≤ 10μM
CAH6-3-E	Carbonic Anhydrase VI (cluster #3 Of 8), Eukaryotic	Eukaryotes	1100	0.32	Binding ≤ 10μM
CAH7-3-E	Carbonic Anhydrase VII (cluster #3 Of 8), Eukaryotic	Eukaryotes	1090	0.32	Binding ≤ 10μM

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)	0.33	-2.14	-122.57	6	6	2	91	396.376	15	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Toronto Research Chemicals

  • D288900

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic	Eukaryotes	1	0.60	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	128	0.46	Binding ≤ 10μM

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)	-2.29	-5.46	-75.17	5	8	1	134	356.471	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.29	-5.76	-17.56	4	8	0	133	355.463	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.29	-5.28	-46.39	3	8	-1	130	354.455	5	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK397354
  • STK286098

• Vitas-M BB

  • BBL002530

• eMolecules

  • 475729
  • 2332250

And 200 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH4-6-E	Carbonic Anhydrase IV (cluster #6 Of 16), Eukaryotic	Eukaryotes	99	0.75	Binding ≤ 10μM
AROQ-1-B	3-dehydroquinate Dehydratase (cluster #1 Of 1), Bacterial	Bacteria	2500	0.60	Binding ≤ 10μM

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)	-1.98	3.22	-217.8	1	7	-3	141	189.099	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.98	1.24	-131.87	2	7	-2	138	190.107	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.98	-0.74	-64.58	3	7	-1	135	191.115	5	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STL194294

• Vitas-M BB

  • BBL019774

• Molport

  • MolPort-000-871-946

• Acros Organics

  • 38861
  • 14934

And 85 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH12-9-E	Carbonic Anhydrase XII (cluster #9 Of 9), Eukaryotic	Eukaryotes	9200	1.01	Binding ≤ 10μM
CAH2-5-E	Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic	Eukaryotes	5500	1.05	Binding ≤ 10μM
CAH3-1-E	Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic	Eukaryotes	2700	1.11	Binding ≤ 10μM
CAH4-8-E	Carbonic Anhydrase IV (cluster #8 Of 16), Eukaryotic	Eukaryotes	9500	1.00	Binding ≤ 10μM
CAH9-3-E	Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic	Eukaryotes	8800	1.01	Binding ≤ 10μM

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)	1.46	1.63	-3.7	1	1	0	20	94.113	0	↓ MOL2 SDF SMILES Flexibase

Analogs

23657150

Draw Identity 99% 90% 80% 70%

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Vendors

• Vitas-M

  • STK373844

• eMolecules

  • 1076612

• Molport

  • MolPort-001-573-426

• Alinda

  • IBS-L0110434

• Fragmenta

  • BEN294

And 9 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH12-2-E	Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic	Eukaryotes	6500	0.38	Binding ≤ 10μM
CAH13-1-E	Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic	Eukaryotes	7300	0.38	Binding ≤ 10μM
CAH14-4-E	Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic	Eukaryotes	5600	0.39	Binding ≤ 10μM
CAH15-4-E	Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic	Eukaryotes	4600	0.39	Binding ≤ 10μM
CAH3-6-E	Carbonic Anhydrase III (cluster #6 Of 6), Eukaryotic	Eukaryotes	8100	0.38	Binding ≤ 10μM
CAH4-14-E	Carbonic Anhydrase IV (cluster #14 Of 16), Eukaryotic	Eukaryotes	5800	0.39	Binding ≤ 10μM
CAH9-11-E	Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic	Eukaryotes	4300	0.40	Binding ≤ 10μM

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)	3.64	9.28	-14.07	0	3	0	39	252.269	3	↓ MOL2 SDF SMILES Flexibase

Analogs

12353732

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STL146386

• Vitas-M BB

  • BBL028252

• eMolecules

  • 43445562

• Molport

  • MolPort-002-499-801
  • MolPort-019-999-364

And 55 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AHR-1-E	Aryl Hydrocarbon Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	169	0.56	Binding ≤ 10μM
CAH1-4-E	Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic	Eukaryotes	2210	0.47	Binding ≤ 10μM
CAH12-2-E	Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic	Eukaryotes	950	0.50	Binding ≤ 10μM
CAH13-7-E	Carbonic Anhydrase XIII (cluster #7 Of 7), Eukaryotic	Eukaryotes	4090	0.44	Binding ≤ 10μM
CAH14-4-E	Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic	Eukaryotes	830	0.50	Binding ≤ 10μM
CAH15-1-E	Carbonic Anhydrase 15 (cluster #1 Of 6), Eukaryotic	Eukaryotes	9360	0.41	Binding ≤ 10μM
CAH2-5-E	Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic	Eukaryotes	2770	0.46	Binding ≤ 10μM
CAH3-1-E	Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic	Eukaryotes	9090	0.42	Binding ≤ 10μM
CAH4-3-E	Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic	Eukaryotes	4470	0.44	Binding ≤ 10μM
CAH5A-8-E	Carbonic Anhydrase VA (cluster #8 Of 10), Eukaryotic	Eukaryotes	4750	0.44	Binding ≤ 10μM
CAH5B-4-E	Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic	Eukaryotes	4640	0.44	Binding ≤ 10μM
CAH6-2-E	Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic	Eukaryotes	8070	0.42	Binding ≤ 10μM
CAH7-2-E	Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic	Eukaryotes	4350	0.44	Binding ≤ 10μM
CAH9-3-E	Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic	Eukaryotes	810	0.50	Binding ≤ 10μM
ESR1-5-E	Estrogen Receptor Alpha (cluster #5 Of 5), Eukaryotic	Eukaryotes	785	0.50	Binding ≤ 10μM
NQO2-4-E	Quinone Reductase 2 (cluster #4 Of 4), Eukaryotic	Eukaryotes	960	0.50	Binding ≤ 10μM
PGH1-2-E	Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic	Eukaryotes	830	0.50	Binding ≤ 10μM
PGH2-1-E	Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic	Eukaryotes	3490	0.45	Binding ≤ 10μM
PGH1-1-E	Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2840	0.46	Functional ≤ 10μM
Z102306-4-O	Aorta (cluster #4 Of 6), Other	Other	6918	0.42	Functional ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	5000	0.44	Functional ≤ 10μM
Z80224-12-O	MCF7 (Breast Carcinoma Cells) (cluster #12 Of 14), Other	Other	0	0.00	Functional ≤ 10μM
Z80418-1-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #1 Of 9), Other	Other	4000	0.44	Functional ≤ 10μM
Z80492-2-O	SK-N-SH (Neuroblastoma Cells) (cluster #2 Of 2), Other	Other	0	0.00	Functional ≤ 10μM
Z80682-7-O	A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other	Other	0	0.00	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	0	0.00	Functional ≤ 10μM

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)	2.99	0.79	-8.46	3	3	0	61	228.247	2	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• BioSynth

  • W-108466

• BOC Sciences BB

  • 120-97-8

• Boerchem Pharmatech BB

  • BC221062

• Bosche Scientific

  • D5551

• Capot Chemical

  • 22279

And 12 More

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	190	0.59	Binding ≤ 10μM
CYNT-1-B	Carbonic Anhydrase (cluster #1 Of 3), Bacterial	Bacteria	2010	0.50	Binding ≤ 10μM
Y1284-1-B	Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial	Bacteria	872	0.53	Binding ≤ 10μM
B5SU02-2-E	Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic	Eukaryotes	431	0.56	Binding ≤ 10μM
C0IX24-1-E	Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic	Eukaryotes	79	0.62	Binding ≤ 10μM
CAH1-5-E	Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic	Eukaryotes	374	0.56	Binding ≤ 10μM
CAH12-1-E	Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic	Eukaryotes	56	0.63	Binding ≤ 10μM
CAH13-1-E	Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic	Eukaryotes	23	0.67	Binding ≤ 10μM
CAH14-1-E	Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic	Eukaryotes	345	0.57	Binding ≤ 10μM
CAH15-2-E	Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic	Eukaryotes	95	0.61	Binding ≤ 10μM
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	9	0.70	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	380	0.56	Binding ≤ 10μM
CAH5A-1-E	Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic	Eukaryotes	81	0.62	Binding ≤ 10μM
CAH5B-1-E	Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic	Eukaryotes	91	0.62	Binding ≤ 10μM
CAH6-7-E	Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic	Eukaryotes	79	0.62	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	6	0.72	Binding ≤ 10μM
CAH9-1-E	Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic	Eukaryotes	501	0.55	Binding ≤ 10μM
CAH1-2-E	Carbonic Anhydrase I (cluster #2 Of 3), Eukaryotic	Eukaryotes	1200	0.52	Functional ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 2), Eukaryotic	Eukaryotes	38	0.65	Functional ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 2), Eukaryotic	Eukaryotes	380	0.56	Functional ≤ 10μM
CAN-1-F	Carbonic Anhydrase (cluster #1 Of 3), Fungal	Fungi	103	0.61	Binding ≤ 10μM
Q5AJ71-1-F	Carbonic Anhydrase (cluster #1 Of 4), Fungal	Fungi	910	0.53	Binding ≤ 10μM

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)	0.54	-4.57	-13.7	4	6	0	120	305.164	2	↓ MOL2 SDF SMILES Flexibase

Analogs

19850653

Draw Identity 99% 90% 80% 70%

Vendors

• Acros Organics

  • 13079

• Aldrich CPR

  • S828351|ALDRICH

• Alfa-Aesar

  • B22939

• Anward

  • ANW-21676

• BOC Sciences BB

  • 1571-33-1

And 16 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH2-7-E	Carbonic Anhydrase II (cluster #7 Of 15), Eukaryotic	Eukaryotes	99	0.98	Binding ≤ 10μM
CAH4-8-E	Carbonic Anhydrase IV (cluster #8 Of 16), Eukaryotic	Eukaryotes	5400	0.74	Binding ≤ 10μM

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)	0.75	2.76	-133.29	0	3	-2	63	156.077	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.75	1.65	-44.12	1	3	-1	60	157.085	1	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Labotest

  • LT00453128

• Mcule

  • MCULE-3766215049

• MicroSource Pharmakon

  • 01505426

• MicroSource US Drugs

  • 01505426

• NCI Plated 2007

  • 10679

And 6 More

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	740	0.54	Binding ≤ 10μM
Q50565-1-A	Carbonic Anhydrase (cluster #1 Of 1), Archaea	Archaea	5350	0.46	Binding ≤ 10μM
CYNT-2-B	Carbonic Anhydrase (cluster #2 Of 3), Bacterial	Bacteria	27	0.66	Binding ≤ 10μM
Y1284-1-B	Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial	Bacteria	1030	0.52	Binding ≤ 10μM
B5SU02-5-E	Alpha Carbonic Anhydrase (cluster #5 Of 6), Eukaryotic	Eukaryotes	39	0.65	Binding ≤ 10μM
C0IX24-4-E	Carbonic Anhydrase (cluster #4 Of 5), Eukaryotic	Eukaryotes	105	0.61	Binding ≤ 10μM
CAH1-1-E	Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic	Eukaryotes	25	0.67	Binding ≤ 10μM
CAH12-8-E	Carbonic Anhydrase XII (cluster #8 Of 9), Eukaryotic	Eukaryotes	22	0.67	Binding ≤ 10μM
CAH13-2-E	Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic	Eukaryotes	50	0.64	Binding ≤ 10μM
CAH14-7-E	Carbonic Anhydrase XIV (cluster #7 Of 8), Eukaryotic	Eukaryotes	25	0.67	Binding ≤ 10μM
CAH15-6-E	Carbonic Anhydrase 15 (cluster #6 Of 6), Eukaryotic	Eukaryotes	58	0.63	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic	Eukaryotes	8000	0.45	Binding ≤ 10μM
CAH3-5-E	Carbonic Anhydrase III (cluster #5 Of 6), Eukaryotic	Eukaryotes	5000	0.46	Binding ≤ 10μM
CAH4-12-E	Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic	Eukaryotes	13	0.69	Binding ≤ 10μM
CAH5A-2-E	Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic	Eukaryotes	25	0.67	Binding ≤ 10μM
CAH5B-2-E	Carbonic Anhydrase VB (cluster #2 Of 9), Eukaryotic	Eukaryotes	2	0.76	Binding ≤ 10μM
CAH6-1-E	Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic	Eukaryotes	43	0.64	Binding ≤ 10μM
CAH7-7-E	Carbonic Anhydrase VII (cluster #7 Of 8), Eukaryotic	Eukaryotes	1	0.79	Binding ≤ 10μM
CAH9-1-E	Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic	Eukaryotes	50	0.64	Binding ≤ 10μM
CAH1-3-E	Carbonic Anhydrase I (cluster #3 Of 3), Eukaryotic	Eukaryotes	25	0.67	Functional ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.71	Functional ≤ 10μM
CAH9-1-E	Carbonic Anhydrase IX (cluster #1 Of 2), Eukaryotic	Eukaryotes	50	0.64	Functional ≤ 10μM
CAN-3-F	Carbonic Anhydrase (cluster #3 Of 3), Fungal	Fungi	98	0.61	Binding ≤ 10μM
Q5AJ71-3-F	Carbonic Anhydrase (cluster #3 Of 4), Fungal	Fungi	8	0.71	Binding ≤ 10μM

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)	1.76	-0.91	-11.89	2	5	0	82	258.324	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	-0.43	-46.1	1	5	-1	80	257.316	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	0	-24.43	2	5	0	81	258.324	3	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK379550

• Vitas-M BB

  • BBL003000

• Molport

  • MolPort-016-633-628

• Acros Organics

  • 35211
  • 20627

And 155 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH4-6-E	Carbonic Anhydrase IV (cluster #6 Of 16), Eukaryotic	Eukaryotes	99	1.63	Binding ≤ 10μM

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)	-1.20	0.25	-113.85	0	4	-2	80	88.018	1	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Chembo Pharma

  • KB-48685

• Sigma Aldrich (Building Blocks)

  • C4135|ALDRICH
  • C5625|SIGMA

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1-9-E	Carbonic Anhydrase I (cluster #9 Of 12), Eukaryotic	Eukaryotes	9400	0.88	Binding ≤ 10μM
CAH4-10-E	Carbonic Anhydrase IV (cluster #10 Of 16), Eukaryotic	Eukaryotes	9900	0.88	Binding ≤ 10μM
CAH4-10-E	Carbonic Anhydrase IV (cluster #10 Of 16), Eukaryotic	Eukaryotes	9900	0.88	Binding ≤ 10μM
CAH5A-7-E	Carbonic Anhydrase VA (cluster #7 Of 10), Eukaryotic	Eukaryotes	8500	0.89	Binding ≤ 10μM
CAH5B-7-E	Carbonic Anhydrase VB (cluster #7 Of 9), Eukaryotic	Eukaryotes	8500	0.89	Binding ≤ 10μM

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)	-1.71	-3.07	-134.76	2	6	-2	115	139.003	2	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• AK Scientific

  • H773

• American Custom Chemicals Corp.

  • CHM0030330

• Bosche Scientific

  • M5730

• Combi-Blocks

  • QA-3504

• Element Store BB

  • b2star-554-57-4

And 14 More

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

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)	-0.15	-5.18	-53.63	3	7	0	109	237.286	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-0.15	-4.78	-45.79	3	7	0	109	237.286	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.15	-3.64	-23.75	2	7	0	106	236.278	1	↓ MOL2 SDF SMILES Flexibase

Analogs

1532734

Draw Identity 99% 90% 80% 70%

Vendors

• Acros Organics

  • 13274
  • 21510

• AK Scientific

  • M923

• Alfa-Aesar

  • A19096

• Anward

  • ANW-30831

And 42 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1-3-E	Carbonic Anhydrase I (cluster #3 Of 12), Eukaryotic	Eukaryotes	1400	0.82	Binding ≤ 10μM
CAH14-2-E	Carbonic Anhydrase XIV (cluster #2 Of 8), Eukaryotic	Eukaryotes	1000	0.84	Binding ≤ 10μM
CAH15-3-E	Carbonic Anhydrase 15 (cluster #3 Of 6), Eukaryotic	Eukaryotes	10000	0.70	Binding ≤ 10μM
CAH2-4-E	Carbonic Anhydrase II (cluster #4 Of 15), Eukaryotic	Eukaryotes	1110	0.83	Binding ≤ 10μM
CAH4-5-E	Carbonic Anhydrase IV (cluster #5 Of 16), Eukaryotic	Eukaryotes	112	0.97	Binding ≤ 10μM
CAH5A-4-E	Carbonic Anhydrase VA (cluster #4 Of 10), Eukaryotic	Eukaryotes	1220	0.83	Binding ≤ 10μM
CAH5B-5-E	Carbonic Anhydrase VB (cluster #5 Of 9), Eukaryotic	Eukaryotes	1440	0.82	Binding ≤ 10μM
CAH6-3-E	Carbonic Anhydrase VI (cluster #3 Of 8), Eukaryotic	Eukaryotes	1410	0.82	Binding ≤ 10μM
CAH7-3-E	Carbonic Anhydrase VII (cluster #3 Of 8), Eukaryotic	Eukaryotes	1230	0.83	Binding ≤ 10μM
CAH9-4-E	Carbonic Anhydrase IX (cluster #4 Of 11), Eukaryotic	Eukaryotes	1370	0.82	Binding ≤ 10μM
Z80712-6-O	T47D (Breast Carcinoma Cells) (cluster #6 Of 7), Other	Other	4400	0.75	Functional ≤ 10μM
Z81252-6-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #6 Of 11), Other	Other	113	0.97	Functional ≤ 10μM

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)	-1.83	-0.71	-175.27	8	3	3	72	148.274	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.83	-1.09	-97.55	7	3	2	70	147.266	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.83	-2.05	-90.25	7	3	2	67	147.266	7	↓ MOL2 SDF SMILES Flexibase

Analogs

4217364

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 534436

• AK Scientific

  • H501

• Alfa-Aesar

  • L07562

• Alinda

  • IBS-L0127284

• Alinda Building Blocks

  • ALBB-023617

And 38 More

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	60	0.78	Binding ≤ 10μM
CYNT-2-B	Carbonic Anhydrase (cluster #2 Of 3), Bacterial	Bacteria	9	0.87	Binding ≤ 10μM
P96878-1-B	PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #1 Of 2), Bacterial	Bacteria	12	0.85	Binding ≤ 10μM
Y1284-1-B	Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial	Bacteria	481	0.68	Binding ≤ 10μM
B5SU02-5-E	Alpha Carbonic Anhydrase (cluster #5 Of 6), Eukaryotic	Eukaryotes	16	0.84	Binding ≤ 10μM
C0IX24-4-E	Carbonic Anhydrase (cluster #4 Of 5), Eukaryotic	Eukaryotes	74	0.77	Binding ≤ 10μM
CAH1-10-E	Carbonic Anhydrase I (cluster #10 Of 12), Eukaryotic	Eukaryotes	900	0.65	Binding ≤ 10μM
CAH10-2-E	Carbonic Anhydrase-related Protein 10 (cluster #2 Of 2), Eukaryotic	Eukaryotes	440	0.68	Binding ≤ 10μM
CAH11-2-E	Carbonic Anhydrase-related Protein 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	440	0.68	Binding ≤ 10μM
CAH12-8-E	Carbonic Anhydrase XII (cluster #8 Of 9), Eukaryotic	Eukaryotes	6	0.89	Binding ≤ 10μM
CAH13-2-E	Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic	Eukaryotes	490	0.68	Binding ≤ 10μM
CAH14-7-E	Carbonic Anhydrase XIV (cluster #7 Of 8), Eukaryotic	Eukaryotes	440	0.68	Binding ≤ 10μM
CAH15-6-E	Carbonic Anhydrase 15 (cluster #6 Of 6), Eukaryotic	Eukaryotes	72	0.77	Binding ≤ 10μM
CAH2-11-E	Carbonic Anhydrase II (cluster #11 Of 15), Eukaryotic	Eukaryotes	7	0.88	Binding ≤ 10μM
CAH3-5-E	Carbonic Anhydrase III (cluster #5 Of 6), Eukaryotic	Eukaryotes	7	0.88	Binding ≤ 10μM
CAH4-12-E	Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic	Eukaryotes	72	0.77	Binding ≤ 10μM
CAH5A-2-E	Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic	Eukaryotes	7	0.88	Binding ≤ 10μM
CAH5B-2-E	Carbonic Anhydrase VB (cluster #2 Of 9), Eukaryotic	Eukaryotes	54	0.78	Binding ≤ 10μM
CAH6-1-E	Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic	Eukaryotes	7	0.88	Binding ≤ 10μM
CAH7-7-E	Carbonic Anhydrase VII (cluster #7 Of 8), Eukaryotic	Eukaryotes	16	0.84	Binding ≤ 10μM
CAH8-2-E	Carbonic Anhydrase-related Protein 8 (cluster #2 Of 2), Eukaryotic	Eukaryotes	440	0.68	Binding ≤ 10μM
CAH9-10-E	Carbonic Anhydrase IX (cluster #10 Of 11), Eukaryotic	Eukaryotes	1000	0.65	Binding ≤ 10μM
Q2PCB5-1-E	Carbonic Anhydrase (cluster #1 Of 2), Eukaryotic	Eukaryotes	5720	0.56	Binding ≤ 10μM
CAH1-3-E	Carbonic Anhydrase I (cluster #3 Of 3), Eukaryotic	Eukaryotes	250	0.71	Functional ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.92	Functional ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 2), Eukaryotic	Eukaryotes	70	0.77	Functional ≤ 10μM
CAH9-1-E	Carbonic Anhydrase IX (cluster #1 Of 2), Eukaryotic	Eukaryotes	25	0.82	Functional ≤ 10μM
CAN-3-F	Carbonic Anhydrase (cluster #3 Of 3), Fungal	Fungi	83	0.76	Binding ≤ 10μM
Q3I4V7-2-F	Carbonic Anhydrase 2 (cluster #2 Of 4), Fungal	Fungi	10	0.86	Binding ≤ 10μM
Q5AJ71-3-F	Carbonic Anhydrase (cluster #3 Of 4), Fungal	Fungi	40	0.80	Binding ≤ 10μM
Q6FTL6-1-F	Carbonic Anhydrase (cluster #1 Of 1), Fungal	Fungi	11	0.86	Binding ≤ 10μM

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)	-1.15	-4.36	-19.16	3	7	0	115	222.251	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.15	-3.88	-51.46	2	7	-1	113	221.243	2	↓ MOL2 SDF SMILES Flexibase

Analogs

3978494

8681596

8681597

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 734433

• AK Scientific

  • Y0002

• Aldrich CPR

  • S472433|ALDRICH

• Ark Pharm Building Blocks

  • AK111290
  • AK116770

And 23 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1-1-E	Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic	Eukaryotes	2420	0.37	Binding ≤ 10μM
CAH12-2-E	Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic	Eukaryotes	4720	0.36	Binding ≤ 10μM
CAH15-4-E	Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic	Eukaryotes	7680	0.34	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic	Eukaryotes	1840	0.38	Binding ≤ 10μM
CAH3-2-E	Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic	Eukaryotes	3580	0.36	Binding ≤ 10μM
CAH4-3-E	Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic	Eukaryotes	4900	0.35	Binding ≤ 10μM
CAH5A-6-E	Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic	Eukaryotes	4210	0.36	Binding ≤ 10μM
CAH5B-4-E	Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic	Eukaryotes	4020	0.36	Binding ≤ 10μM
CAH6-1-E	Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic	Eukaryotes	4910	0.35	Binding ≤ 10μM
CAH7-2-E	Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic	Eukaryotes	450	0.42	Binding ≤ 10μM
CAH9-3-E	Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic	Eukaryotes	5030	0.35	Binding ≤ 10μM
PGH1-2-E	Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic	Eukaryotes	2500	0.37	Binding ≤ 10μM

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)	1.37	-4.3	-13.35	5	6	0	110	290.271	1	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 1935773
  • 734433

• Molport

  • MolPort-001-740-277

• AK Scientific

  • Y0002

• Aldrich CPR

  • S472433|ALDRICH

And 58 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1-1-E	Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic	Eukaryotes	2420	0.37	Binding ≤ 10μM
CAH12-2-E	Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic	Eukaryotes	4720	0.36	Binding ≤ 10μM
CAH15-4-E	Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic	Eukaryotes	7680	0.34	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic	Eukaryotes	1840	0.38	Binding ≤ 10μM
CAH3-2-E	Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic	Eukaryotes	3580	0.36	Binding ≤ 10μM
CAH4-3-E	Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic	Eukaryotes	4900	0.35	Binding ≤ 10μM
CAH5A-6-E	Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic	Eukaryotes	4210	0.36	Binding ≤ 10μM
CAH5B-4-E	Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic	Eukaryotes	4020	0.36	Binding ≤ 10μM
CAH6-1-E	Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic	Eukaryotes	4910	0.35	Binding ≤ 10μM
CAH7-2-E	Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic	Eukaryotes	450	0.42	Binding ≤ 10μM
CAH9-3-E	Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic	Eukaryotes	5030	0.35	Binding ≤ 10μM

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)	1.37	-4.94	-11.51	5	6	0	110	290.271	1	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 734433

• AK Scientific

  • Y0002

• Aldrich CPR

  • S472433|ALDRICH

• Ark Pharm Building Blocks

  • AK111290

• BePharm Building Blocks

  • B34759

And 25 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1-1-E	Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic	Eukaryotes	2420	0.37	Binding ≤ 10μM
CAH12-2-E	Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic	Eukaryotes	4720	0.36	Binding ≤ 10μM
CAH15-4-E	Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic	Eukaryotes	7680	0.34	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic	Eukaryotes	1840	0.38	Binding ≤ 10μM
CAH3-2-E	Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic	Eukaryotes	3580	0.36	Binding ≤ 10μM
CAH4-3-E	Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic	Eukaryotes	4900	0.35	Binding ≤ 10μM
CAH5A-6-E	Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic	Eukaryotes	4210	0.36	Binding ≤ 10μM
CAH5B-4-E	Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic	Eukaryotes	4020	0.36	Binding ≤ 10μM
CAH6-1-E	Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic	Eukaryotes	4910	0.35	Binding ≤ 10μM
CAH7-2-E	Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic	Eukaryotes	450	0.42	Binding ≤ 10μM
CAH9-3-E	Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic	Eukaryotes	5030	0.35	Binding ≤ 10μM
PGH1-2-E	Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic	Eukaryotes	5300	0.35	Binding ≤ 10μM

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)	1.37	-4.98	-12.32	5	6	0	110	290.271	1	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 734433
  • 504042

• Molport

  • MolPort-001-740-232

• AK Scientific

  • P692
  • Y0002

And 43 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1-1-E	Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic	Eukaryotes	2420	0.37	Binding ≤ 10μM
CAH12-2-E	Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic	Eukaryotes	4720	0.36	Binding ≤ 10μM
CAH15-4-E	Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic	Eukaryotes	7680	0.34	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic	Eukaryotes	1840	0.38	Binding ≤ 10μM
CAH3-2-E	Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic	Eukaryotes	3580	0.36	Binding ≤ 10μM
CAH4-3-E	Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic	Eukaryotes	4900	0.35	Binding ≤ 10μM
CAH5A-6-E	Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic	Eukaryotes	4210	0.36	Binding ≤ 10μM
CAH5B-4-E	Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic	Eukaryotes	4020	0.36	Binding ≤ 10μM
CAH6-1-E	Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic	Eukaryotes	4910	0.35	Binding ≤ 10μM
CAH7-2-E	Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic	Eukaryotes	450	0.42	Binding ≤ 10μM
CAH9-3-E	Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic	Eukaryotes	5030	0.35	Binding ≤ 10μM
PGH1-2-E	Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic	Eukaryotes	2000	0.38	Binding ≤ 10μM

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)	1.37	-4.31	-13.19	5	6	0	110	290.271	1	↓ MOL2 SDF SMILES Flexibase