ZINC 12

Analogs

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Vendors

• Vitas-M

  • STL140694

• Vitas-M BB

  • BBL005229

• eMolecules

  • 474380

• Acros Organics

  • 10233

• ACT Chemical BB

  • ACT06727

And 58 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1-4-E	Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic	Eukaryotes	10000	0.64	Binding ≤ 10μM
CAH12-4-E	Carbonic Anhydrase XII (cluster #4 Of 9), Eukaryotic	Eukaryotes	4100	0.69	Binding ≤ 10μM
CAH15-1-E	Carbonic Anhydrase 15 (cluster #1 Of 6), Eukaryotic	Eukaryotes	9230	0.64	Binding ≤ 10μM
CAH2-5-E	Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic	Eukaryotes	6200	0.66	Binding ≤ 10μM
CAH3-1-E	Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic	Eukaryotes	7100	0.66	Binding ≤ 10μM
CAH7-4-E	Carbonic Anhydrase VII (cluster #4 Of 8), Eukaryotic	Eukaryotes	9100	0.64	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)	0.68	0.54	-10.06	2	3	0	49	151.165	1	↓ MOL2 SDF SMILES Flexibase

Analogs

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Vendors

• Specs Building Blocks

  • AJ-333/25022099

• Vitas-M

  • STK286017

• Vitas-M BB

  • BBL011574

• eMolecules

  • 477088

• Molport

  • MolPort-003-925-624

And 75 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH3-1-E	Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic	Eukaryotes	9500	0.88	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)	0.53	-0.49	-4.34	3	2	0	46	109.128	0	↓ 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

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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

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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

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Vendors

• Vitas-M

  • STL163855

• Vitas-M BB

  • BBL012974

• eMolecules

  • 531768

• Acros Organics

  • 13289

• Alfa-Aesar

  • A11725

And 40 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1-4-E	Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic	Eukaryotes	4150	0.54	Binding ≤ 10μM
CAH12-2-E	Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic	Eukaryotes	9010	0.50	Binding ≤ 10μM
CAH14-4-E	Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic	Eukaryotes	9140	0.50	Binding ≤ 10μM
CAH2-13-E	Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic	Eukaryotes	3190	0.55	Binding ≤ 10μM
CAH3-2-E	Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic	Eukaryotes	8580	0.51	Binding ≤ 10μM
CAH5A-6-E	Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic	Eukaryotes	6340	0.52	Binding ≤ 10μM
CAH6-8-E	Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic	Eukaryotes	7550	0.51	Binding ≤ 10μM
CAH7-2-E	Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic	Eukaryotes	7810	0.51	Binding ≤ 10μM
CAH9-3-E	Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic	Eukaryotes	8200	0.51	Binding ≤ 10μM
Z100766-1-O	Radical Scavenging Activity (cluster #1 Of 2), Other	Other	7400	0.51	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)	1.20	2.08	-45.99	1	5	-1	79	197.166	3	↓ MOL2 SDF SMILES Flexibase

Analogs

4482687

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Vendors

• Specs Building Blocks

  • AR-360/40806927

• Vitas-M

  • STK397812

• Vitas-M BB

  • BBL012113

• eMolecules

  • 206844054

• Acorn PharmaTech

  • ACN-S002765

And 63 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1-4-E	Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic	Eukaryotes	2380	0.61	Binding ≤ 10μM
CAH12-2-E	Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic	Eukaryotes	9060	0.54	Binding ≤ 10μM
CAH14-4-E	Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic	Eukaryotes	8710	0.54	Binding ≤ 10μM
CAH2-13-E	Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic	Eukaryotes	1610	0.62	Binding ≤ 10μM
CAH3-1-E	Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic	Eukaryotes	10000	0.54	Binding ≤ 10μM
CAH5A-6-E	Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic	Eukaryotes	6490	0.56	Binding ≤ 10μM
CAH5B-4-E	Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic	Eukaryotes	9080	0.54	Binding ≤ 10μM
CAH6-2-E	Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic	Eukaryotes	7330	0.55	Binding ≤ 10μM
CAH7-2-E	Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic	Eukaryotes	6420	0.56	Binding ≤ 10μM
CAH9-3-E	Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic	Eukaryotes	7870	0.55	Binding ≤ 10μM
LOX1-1-E	Seed Lipoxygenase-1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3000	0.59	Binding ≤ 10μM
O49150-1-E	5-lipoxygenase (cluster #1 Of 2), Eukaryotic	Eukaryotes	4000	0.58	Binding ≤ 10μM
PTN1-1-E	Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic	Eukaryotes	3060	0.59	Binding ≤ 10μM
Z100766-1-O	Radical Scavenging Activity (cluster #1 Of 2), Other	Other	2900	0.60	Functional ≤ 10μM
Z50185-2-O	Staphylococcus Aureus (cluster #2 Of 4), Other	Other	2780	0.60	Functional ≤ 10μM
Z50186-1-O	Staphylococcus Epidermidis (cluster #1 Of 2), Other	Other	2780	0.60	Functional ≤ 10μM
Z50594-8-O	Mus Musculus (cluster #8 Of 9), Other	Other	190	0.72	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)	0.94	1.43	-49.59	2	4	-1	81	179.151	2	↓ MOL2 SDF SMILES Flexibase

Analogs

23657150

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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

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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

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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

• 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

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

  • 734433
  • 1935773

• 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

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Specs Building Blocks

  • AC-907/25014139

• Vitas-M

  • STK298902

• Vitas-M BB

  • BBL005257

• eMolecules

  • 48554355
  • 474316

And 61 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	3930	0.69	Binding ≤ 10μM
CYNT-1-B	Carbonic Anhydrase (cluster #1 Of 3), Bacterial	Bacteria	454	0.81	Binding ≤ 10μM
P96878-1-B	PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #1 Of 2), Bacterial	Bacteria	7110	0.66	Binding ≤ 10μM
Y1284-1-B	Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial	Bacteria	9840	0.64	Binding ≤ 10μM
B5SU02-2-E	Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic	Eukaryotes	364	0.82	Binding ≤ 10μM
C0IX24-1-E	Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic	Eukaryotes	300	0.83	Binding ≤ 10μM
CAH12-1-E	Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic	Eukaryotes	37	0.95	Binding ≤ 10μM
CAH13-1-E	Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic	Eukaryotes	32	0.95	Binding ≤ 10μM
CAH14-1-E	Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic	Eukaryotes	5400	0.67	Binding ≤ 10μM
CAH15-2-E	Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic	Eukaryotes	9610	0.64	Binding ≤ 10μM
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	300	0.83	Binding ≤ 10μM
CAH3-2-E	Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic	Eukaryotes	988	0.76	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	3000	0.70	Binding ≤ 10μM
CAH5A-1-E	Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic	Eukaryotes	1360	0.75	Binding ≤ 10μM
CAH5B-1-E	Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic	Eukaryotes	3650	0.69	Binding ≤ 10μM
CAH6-7-E	Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic	Eukaryotes	941	0.77	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	70	0.91	Binding ≤ 10μM
CAH9-1-E	Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic	Eukaryotes	294	0.83	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 2), Eukaryotic	Eukaryotes	300	0.83	Functional ≤ 10μM
CAH9-2-E	Carbonic Anhydrase IX (cluster #2 Of 2), Eukaryotic	Eukaryotes	294	0.83	Functional ≤ 10μM
Q3I4V7-3-F	Carbonic Anhydrase 2 (cluster #3 Of 4), Fungal	Fungi	770	0.78	Binding ≤ 10μM
Q5AJ71-1-F	Carbonic Anhydrase (cluster #1 Of 4), Fungal	Fungi	7630	0.65	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)	-0.29	-2.67	-10.63	4	4	0	86	172.209	1	↓ MOL2 SDF SMILES Flexibase

Analogs

1530622

1530619

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK645522

• eMolecules

  • 3715878

• Molport

  • MolPort-005-941-739
  • MolPort-005-935-141

• AK Scientific

  • M363

And 36 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	410	0.47	Binding ≤ 10μM
CYNT-3-B	Carbonic Anhydrase (cluster #3 Of 3), Bacterial	Bacteria	99	0.52	Binding ≤ 10μM
P96878-2-B	PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #2 Of 2), Bacterial	Bacteria	137	0.51	Binding ≤ 10μM
Y1284-2-B	Uncharacterized Protein Rv1284/MT1322 (cluster #2 Of 2), Bacterial	Bacteria	744	0.45	Binding ≤ 10μM
B5SU02-2-E	Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic	Eukaryotes	18	0.57	Binding ≤ 10μM
C0IX24-1-E	Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic	Eukaryotes	113	0.51	Binding ≤ 10μM
CAH1-1-E	Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic	Eukaryotes	500	0.46	Binding ≤ 10μM
CAH12-1-E	Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic	Eukaryotes	4	0.62	Binding ≤ 10μM
CAH13-2-E	Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic	Eukaryotes	18	0.57	Binding ≤ 10μM
CAH14-1-E	Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic	Eukaryotes	27	0.56	Binding ≤ 10μM
CAH15-2-E	Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic	Eukaryotes	61	0.53	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic	Eukaryotes	9000	0.37	Binding ≤ 10μM
CAH3-2-E	Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic	Eukaryotes	8000	0.38	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	45	0.54	Binding ≤ 10μM
CAH5A-3-E	Carbonic Anhydrase VA (cluster #3 Of 10), Eukaryotic	Eukaryotes	42	0.54	Binding ≤ 10μM
CAH5B-3-E	Carbonic Anhydrase VB (cluster #3 Of 9), Eukaryotic	Eukaryotes	33	0.55	Binding ≤ 10μM
CAH6-1-E	Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic	Eukaryotes	10	0.59	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	4	0.62	Binding ≤ 10μM
CAH9-1-E	Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic	Eukaryotes	52	0.54	Binding ≤ 10μM
CAN-1-F	Carbonic Anhydrase (cluster #1 Of 3), Fungal	Fungi	110	0.51	Binding ≤ 10μM
Q5AJ71-1-F	Carbonic Anhydrase (cluster #1 Of 4), Fungal	Fungi	9	0.59	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)	-0.18	-2.47	-67.13	4	6	1	111	325.457	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.18	-2.98	-51.75	2	6	-1	104	323.441	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.18	-1.99	-75.56	3	6	0	108	324.449	3	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• BioSynth

  • Q-101348

• Cayman Chemical

  • 10010422

• KeyOrganics Bioactives

  • CF-0252

• Toronto Research Chemicals

  • N465302
  • N465300

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABL1-1-E	Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic	Eukaryotes	42	0.26	Binding ≤ 10μM
BCR-1-E	Breakpoint Cluster Region Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	42	0.26	Binding ≤ 10μM
CAH1-1-E	Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic	Eukaryotes	29	0.27	Binding ≤ 10μM
CAH12-1-E	Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic	Eukaryotes	302	0.23	Binding ≤ 10μM
CAH13-2-E	Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic	Eukaryotes	4665	0.19	Binding ≤ 10μM
CAH14-1-E	Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic	Eukaryotes	223	0.24	Binding ≤ 10μM
CAH15-2-E	Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic	Eukaryotes	79	0.25	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic	Eukaryotes	4	0.30	Binding ≤ 10μM
CAH3-5-E	Carbonic Anhydrase III (cluster #5 Of 6), Eukaryotic	Eukaryotes	443	0.23	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	446	0.23	Binding ≤ 10μM
CAH5A-2-E	Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic	Eukaryotes	5485	0.19	Binding ≤ 10μM
CAH6-2-E	Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic	Eukaryotes	461	0.23	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	99	0.25	Binding ≤ 10μM
CAH9-1-E	Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic	Eukaryotes	42	0.26	Binding ≤ 10μM
CSF1R-1-E	Macrophage Colony-stimulating Factor 1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	677	0.22	Binding ≤ 10μM
DDR1-1-E	Epithelial Discoidin Domain-containing Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.30	Binding ≤ 10μM
DDR2-1-E	Discoidin Domain-containing Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.30	Binding ≤ 10μM
KIT-1-E	Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	217	0.24	Binding ≤ 10μM
PGFRA-1-E	Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	71	0.26	Binding ≤ 10μM
PGFRB-1-E	Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	71	0.26	Binding ≤ 10μM
RAF1-1-E	Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic	Eukaryotes	1100	0.21	Binding ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	7	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)	4.99	2.61	-18.18	2	8	0	97	529.526	7	↓ MOL2 SDF SMILES Flexibase

Analogs

32149373

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK803151

• Vitas-M BB

  • BBL003489

• eMolecules

  • 496817

• Molport

  • MolPort-001-766-049

• Acros Organics

  • 25185

And 42 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	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

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	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Specs Building Blocks

  • AE-641/00009013

• Vitas-M

  • STK079155

• eMolecules

  • 479279

• Molport

  • MolPort-001-507-052

• Acros Organics

  • 15302

And 35 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	0	0.00	Binding ≤ 10μM
CAH10-1-E	Carbonic Anhydrase-related Protein 10 (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
CAH11-1-E	Carbonic Anhydrase-related Protein 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
CAH12-1-E	Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
CAH13-1-E	Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
CAH14-1-E	Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	400	0.69	Binding ≤ 10μM
CAH3-2-E	Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
CAH5A-1-E	Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic	Eukaryotes	4200	0.58	Binding ≤ 10μM
CAH5B-1-E	Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
CAH6-7-E	Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
CAH8-1-E	Carbonic Anhydrase-related Protein 8 (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
CAH9-1-E	Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic	Eukaryotes	0	0.00	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)	0.59	0.17	-11.69	2	6	0	106	202.191	2	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK298718

• Vitas-M BB

  • BBL009937

• eMolecules

  • 493996
  • 26182476

• Molport

  • MolPort-000-881-260

And 70 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1-4-E	Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic	Eukaryotes	3200	0.64	Binding ≤ 10μM
CAH12-2-E	Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic	Eukaryotes	7780	0.60	Binding ≤ 10μM
CAH13-1-E	Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic	Eukaryotes	9860	0.58	Binding ≤ 10μM
CAH14-4-E	Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic	Eukaryotes	7030	0.60	Binding ≤ 10μM
CAH2-13-E	Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic	Eukaryotes	2250	0.66	Binding ≤ 10μM
CAH3-2-E	Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic	Eukaryotes	7490	0.60	Binding ≤ 10μM
CAH4-3-E	Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic	Eukaryotes	9800	0.58	Binding ≤ 10μM
CAH5A-6-E	Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic	Eukaryotes	4080	0.63	Binding ≤ 10μM
CAH5B-4-E	Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic	Eukaryotes	9970	0.58	Binding ≤ 10μM
CAH6-2-E	Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic	Eukaryotes	6130	0.61	Binding ≤ 10μM
CAH7-2-E	Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic	Eukaryotes	6070	0.61	Binding ≤ 10μM
CAH9-3-E	Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic	Eukaryotes	6990	0.60	Binding ≤ 10μM
Q2PCB5-2-E	Carbonic Anhydrase (cluster #2 Of 2), Eukaryotic	Eukaryotes	4130	0.63	Binding ≤ 10μM
Z100766-1-O	Radical Scavenging Activity (cluster #1 Of 2), Other	Other	7300	0.60	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)	0.59	-2.02	-47.55	3	5	-1	101	169.112	1	↓ MOL2 SDF SMILES Flexibase

Analogs

1531059

Draw Identity 99% 90% 80% 70%

Vendors

• Specs

  • AG-690/11351767

• Vitas-M

  • STL281875

• Vitas-M BB

  • BBL027705

• eMolecules

  • 9867718
  • 498095

And 49 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	370	1.13	Binding ≤ 10μM
CAH13-5-E	Carbonic Anhydrase XIII (cluster #5 Of 7), Eukaryotic	Eukaryotes	690	1.08	Binding ≤ 10μM
CAH14-2-E	Carbonic Anhydrase XIV (cluster #2 Of 8), Eukaryotic	Eukaryotes	640	1.08	Binding ≤ 10μM
CAH15-3-E	Carbonic Anhydrase 15 (cluster #3 Of 6), Eukaryotic	Eukaryotes	660	1.08	Binding ≤ 10μM
CAH3-3-E	Carbonic Anhydrase III (cluster #3 Of 6), Eukaryotic	Eukaryotes	600	1.09	Binding ≤ 10μM
CAH4-5-E	Carbonic Anhydrase IV (cluster #5 Of 16), Eukaryotic	Eukaryotes	450	1.11	Binding ≤ 10μM
CAH5A-4-E	Carbonic Anhydrase VA (cluster #4 Of 10), Eukaryotic	Eukaryotes	610	1.09	Binding ≤ 10μM
CAH5B-5-E	Carbonic Anhydrase VB (cluster #5 Of 9), Eukaryotic	Eukaryotes	580	1.09	Binding ≤ 10μM
CAH6-3-E	Carbonic Anhydrase VI (cluster #3 Of 8), Eukaryotic	Eukaryotes	720	1.07	Binding ≤ 10μM
CAH7-3-E	Carbonic Anhydrase VII (cluster #3 Of 8), Eukaryotic	Eukaryotes	440	1.11	Binding ≤ 10μM
CAH9-4-E	Carbonic Anhydrase IX (cluster #4 Of 11), Eukaryotic	Eukaryotes	410	1.12	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)	-0.53	0.01	-91.02	6	2	2	55	118.224	5	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 5339759

• Molport

  • MolPort-002-927-185

• AK Scientific

  • V7008

• Anward

  • ANW-34573

• Ark Pharm Building Blocks

  • AK111464

And 17 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	146	0.68	Binding ≤ 10μM
CAH10-1-E	Carbonic Anhydrase-related Protein 10 (cluster #1 Of 2), Eukaryotic	Eukaryotes	146	0.68	Binding ≤ 10μM
CAH11-1-E	Carbonic Anhydrase-related Protein 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	146	0.68	Binding ≤ 10μM
CAH12-1-E	Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic	Eukaryotes	146	0.68	Binding ≤ 10μM
CAH13-1-E	Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic	Eukaryotes	146	0.68	Binding ≤ 10μM
CAH14-1-E	Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic	Eukaryotes	146	0.68	Binding ≤ 10μM
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	146	0.68	Binding ≤ 10μM
CAH3-2-E	Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic	Eukaryotes	146	0.68	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	146	0.68	Binding ≤ 10μM
CAH5A-1-E	Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic	Eukaryotes	146	0.68	Binding ≤ 10μM
CAH5B-1-E	Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic	Eukaryotes	146	0.68	Binding ≤ 10μM
CAH6-7-E	Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic	Eukaryotes	146	0.68	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	146	0.68	Binding ≤ 10μM
CAH8-1-E	Carbonic Anhydrase-related Protein 8 (cluster #1 Of 2), Eukaryotic	Eukaryotes	146	0.68	Binding ≤ 10μM
CAH9-1-E	Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic	Eukaryotes	146	0.68	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)	0.96	1.38	-10.64	1	6	0	92	216.218	3	↓ MOL2 SDF SMILES Flexibase

Analogs

39332864

Draw Identity 99% 90% 80% 70%

Vendors

• Aldrich CPR

  • PH008126|ALDRICH

• AsisChem

  • J30078

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1-10-E	Carbonic Anhydrase I (cluster #10 Of 12), Eukaryotic	Eukaryotes	258	0.66	Binding ≤ 10μM
CAH10-2-E	Carbonic Anhydrase-related Protein 10 (cluster #2 Of 2), Eukaryotic	Eukaryotes	258	0.66	Binding ≤ 10μM
CAH11-2-E	Carbonic Anhydrase-related Protein 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	258	0.66	Binding ≤ 10μM
CAH12-8-E	Carbonic Anhydrase XII (cluster #8 Of 9), Eukaryotic	Eukaryotes	258	0.66	Binding ≤ 10μM
CAH13-2-E	Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic	Eukaryotes	258	0.66	Binding ≤ 10μM
CAH14-7-E	Carbonic Anhydrase XIV (cluster #7 Of 8), Eukaryotic	Eukaryotes	258	0.66	Binding ≤ 10μM
CAH2-11-E	Carbonic Anhydrase II (cluster #11 Of 15), Eukaryotic	Eukaryotes	258	0.66	Binding ≤ 10μM
CAH3-5-E	Carbonic Anhydrase III (cluster #5 Of 6), Eukaryotic	Eukaryotes	258	0.66	Binding ≤ 10μM
CAH4-12-E	Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic	Eukaryotes	258	0.66	Binding ≤ 10μM
CAH5A-2-E	Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic	Eukaryotes	258	0.66	Binding ≤ 10μM
CAH5B-2-E	Carbonic Anhydrase VB (cluster #2 Of 9), Eukaryotic	Eukaryotes	258	0.66	Binding ≤ 10μM
CAH6-1-E	Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic	Eukaryotes	258	0.66	Binding ≤ 10μM
CAH7-7-E	Carbonic Anhydrase VII (cluster #7 Of 8), Eukaryotic	Eukaryotes	258	0.66	Binding ≤ 10μM
CAH8-2-E	Carbonic Anhydrase-related Protein 8 (cluster #2 Of 2), Eukaryotic	Eukaryotes	258	0.66	Binding ≤ 10μM
CAH9-10-E	Carbonic Anhydrase IX (cluster #10 Of 11), Eukaryotic	Eukaryotes	258	0.66	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)	-0.77	-3.07	-18.21	2	7	0	101	236.278	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.77	-3.59	-51.44	1	7	-1	103	235.27	3	↓ MOL2 SDF SMILES Flexibase

Analogs

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Vendors

• Molport

  • MolPort-001-757-755

• Chembo Pharma

  • KB-241794

• Enamine

  • Z45527646

• Innovapharm

  • STT-00365336

• Key Organics Building Blocks

  • EB-0706

And 16 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	584	0.73	Binding ≤ 10μM
CAH10-1-E	Carbonic Anhydrase-related Protein 10 (cluster #1 Of 2), Eukaryotic	Eukaryotes	584	0.73	Binding ≤ 10μM
CAH11-1-E	Carbonic Anhydrase-related Protein 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	584	0.73	Binding ≤ 10μM
CAH12-1-E	Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic	Eukaryotes	584	0.73	Binding ≤ 10μM
CAH13-1-E	Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic	Eukaryotes	584	0.73	Binding ≤ 10μM
CAH14-1-E	Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic	Eukaryotes	584	0.73	Binding ≤ 10μM
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	584	0.73	Binding ≤ 10μM
CAH3-2-E	Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic	Eukaryotes	584	0.73	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	584	0.73	Binding ≤ 10μM
CAH5A-1-E	Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic	Eukaryotes	584	0.73	Binding ≤ 10μM
CAH5B-1-E	Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic	Eukaryotes	584	0.73	Binding ≤ 10μM
CAH6-7-E	Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic	Eukaryotes	584	0.73	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	584	0.73	Binding ≤ 10μM
CAH8-1-E	Carbonic Anhydrase-related Protein 8 (cluster #1 Of 2), Eukaryotic	Eukaryotes	584	0.73	Binding ≤ 10μM
CAH9-1-E	Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic	Eukaryotes	584	0.73	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)	1.68	1.19	-8.12	1	3	0	46	205.666	2	↓ MOL2 SDF SMILES Flexibase