ZINC 12

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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 (Å²)	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

897236

Analogs

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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 (Å²)	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

20253

Analogs

57255

Popular Name: Chlorthalidone Chlorthalidone

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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 (Å²)	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

57255

Analogs

20253

Popular Name: Chlorthalidone Chlorthalidone

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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 (Å²)	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

3633221

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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 (Å²)	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

13471981

Analogs

34959301
34959302
34959308
36721742
36721743

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Enamine BB Make on Demand
- BBV-48998842

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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	950	0.40	Binding ≤ 10μM
CAH2-5-E	Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic	Eukaryotes	50	0.49	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	125	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.66	3.08	-12.51	3	5	0	89	332.853	7	↓ MOL2 SDF SMILES Flexibase

1590053

Analogs

5297932
5297941
5297978
5297987
39291091

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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	6480	0.73	Binding ≤ 10μM
CAH2-4-E	Carbonic Anhydrase II (cluster #4 Of 15), Eukaryotic	Eukaryotes	3450	0.76	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.24	-0.99	-6.7	2	2	0	43	143.23	5	↓ MOL2 SDF SMILES Flexibase

2038048

Analogs

5297932
5297941
5297978
5297987
39291091

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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	6480	0.73	Binding ≤ 10μM
CAH2-4-E	Carbonic Anhydrase II (cluster #4 Of 15), Eukaryotic	Eukaryotes	3450	0.76	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.24	-0.79	-6.32	2	2	0	43	143.23	5	↓ MOL2 SDF SMILES Flexibase

464036

Analogs

4472908
42477612
44807345
44807347
44807353

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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	407	0.45	Binding ≤ 10μM
CAH14-8-E	Carbonic Anhydrase XIV (cluster #8 Of 8), Eukaryotic	Eukaryotes	684	0.43	Binding ≤ 10μM
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	34	0.52	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	51	0.51	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.04	2.09	-15.42	3	5	0	89	298.408	7	↓ MOL2 SDF SMILES Flexibase

475326

Analogs

34959290
36721676
36721677
36721685
36721696

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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	4160	0.42	Binding ≤ 10μM
CAH14-1-E	Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic	Eukaryotes	643	0.48	Binding ≤ 10μM
CAH2-5-E	Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic	Eukaryotes	2810	0.43	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	861	0.47	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.94	0.96	-14.96	3	5	0	89	270.354	5	↓ MOL2 SDF SMILES Flexibase

5579280

Analogs

Popular Name: LS-150305 LS-150305

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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	5	0.58	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic	Eukaryotes	4	0.59	Binding ≤ 10μM
CAH4-12-E	Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic	Eukaryotes	3	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.85	-2.54	-45.33	2	8	-1	134	333.396	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.85	-2.05	-103.39	1	8	-2	132	332.388	4	↓ MOL2 SDF SMILES Flexibase

13471980

Analogs

34959293
34959294
34959296
36721786
36721787

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Enamine BB Make on Demand
- BBV-48998840

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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	1000	0.40	Binding ≤ 10μM
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	45	0.49	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	110	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.15	2.56	-12.8	3	5	0	89	316.398	7	↓ MOL2 SDF SMILES Flexibase

5383556

Analogs

5384012
44809758
44809759

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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	339	0.50	Binding ≤ 10μM
CAH14-8-E	Carbonic Anhydrase XIV (cluster #8 Of 8), Eukaryotic	Eukaryotes	65	0.56	Binding ≤ 10μM
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	29	0.59	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	6	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.54	0.52	-14.46	3	5	0	89	270.354	4	↓ MOL2 SDF SMILES Flexibase

4603290

Analogs

4603291
15270586
36721684
36721821
36721890

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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	10	0.56	Binding ≤ 10μM
CAH14-1-E	Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic	Eukaryotes	6	0.58	Binding ≤ 10μM
CAH2-5-E	Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic	Eukaryotes	10	0.56	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	5	0.58	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.00	2.5	-14.94	3	5	0	89	298.408	7	↓ MOL2 SDF SMILES Flexibase

4603291

Analogs

15270586
36721684
36721821
36721890
36757002

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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	10	0.56	Binding ≤ 10μM
CAH14-1-E	Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic	Eukaryotes	6	0.58	Binding ≤ 10μM
CAH2-5-E	Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic	Eukaryotes	10	0.56	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	5	0.58	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.00	2.74	-14.6	3	5	0	89	298.408	7	↓ MOL2 SDF SMILES Flexibase

5496165

Analogs

34959279
36721701
36721722
36721757
36721814

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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	2100	0.44	Binding ≤ 10μM
CAH14-1-E	Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic	Eukaryotes	71	0.56	Binding ≤ 10μM
CAH2-5-E	Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic	Eukaryotes	3500	0.42	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	62	0.56	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.78	1.05	-14.43	3	5	0	89	270.354	4	↓ MOL2 SDF SMILES Flexibase

30895

Analogs

30896
36719803
36721683
36721700
36721721

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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	1710	0.45	Binding ≤ 10μM
CAH14-1-E	Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic	Eukaryotes	644	0.48	Binding ≤ 10μM
CAH2-5-E	Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic	Eukaryotes	220	0.52	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	605	0.48	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.99	1.23	-14.41	3	5	0	89	270.354	5	↓ MOL2 SDF SMILES Flexibase

30896

Analogs

36719803
36721683
36721700
36721721
36882993

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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	1710	0.45	Binding ≤ 10μM
CAH14-1-E	Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic	Eukaryotes	644	0.48	Binding ≤ 10μM
CAH2-5-E	Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic	Eukaryotes	220	0.52	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	605	0.48	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.99	1.22	-14.38	3	5	0	89	270.354	5	↓ MOL2 SDF SMILES Flexibase

5593240

Analogs

34959287
34959290
34959297
34959298
36721676

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Vendors

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	2280	0.46	Binding ≤ 10μM
CAH14-1-E	Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic	Eukaryotes	78	0.59	Binding ≤ 10μM
CAH2-5-E	Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic	Eukaryotes	339	0.53	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	65	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.44	0.47	-14.34	3	5	0	89	256.327	4	↓ MOL2 SDF SMILES Flexibase

5665427

Analogs

34959287
34959290
34959297
34959298
36721676

Find On: PubMed — Wikipedia — Google

Vendors

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	2280	0.46	Binding ≤ 10μM
CAH14-1-E	Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic	Eukaryotes	78	0.59	Binding ≤ 10μM
CAH2-5-E	Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic	Eukaryotes	339	0.53	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	65	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.44	0.47	-14.32	3	5	0	89	256.327	4	↓ MOL2 SDF SMILES Flexibase

13471994

Analogs

Popular Name: LS-150307 LS-150307

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Vendors

TimTec
- ST50997021
Ambinter
- Amb9803845

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	7	0.57	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic	Eukaryotes	5	0.58	Binding ≤ 10μM
CAH4-12-E	Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic	Eukaryotes	6	0.58	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.46	-2.53	-45.03	2	8	-1	134	333.396	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.46	-2.05	-103.12	1	8	-2	132	332.388	5	↓ MOL2 SDF SMILES Flexibase

6003006

Analogs

Popular Name: LS-158852 LS-158852

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Vendors

TimTec
- ST50988191

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	3	0.52	Binding ≤ 10μM
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	4	0.51	Binding ≤ 10μM
CAH4-12-E	Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic	Eukaryotes	12	0.48	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.13	-5.04	-56.39	3	10	-1	168	376.421	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.13	-6.6	-43.19	3	10	-1	167	376.421	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.13	-4.56	-106.45	2	10	-2	165	375.413	5	↓ MOL2 SDF SMILES Flexibase

13471975

Analogs

36757107
36757108
44810073
44810074
44830452

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Vendors

Enamine BB Make on Demand
- BBV-48826096

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH2-5-E	Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic	Eukaryotes	221	0.47	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	740	0.43	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.03	2.41	-13.96	3	5	0	89	298.408	7	↓ MOL2 SDF SMILES Flexibase

13471976

Analogs

36721683
36721700
36721721
37010824
37010825

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Vendors

Enamine BB Make on Demand
- BBV-48826095

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH2-5-E	Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic	Eukaryotes	240	0.46	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	630	0.43	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.06	2.42	-15.34	3	5	0	89	298.408	7	↓ MOL2 SDF SMILES Flexibase

5925100

Analogs

Popular Name: LS-27446 LS-27446

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Vendors

TimTec
- ST50989168
Ambinter
- Amb9798924

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	900	0.35	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic	Eukaryotes	10	0.47	Binding ≤ 10μM
CAH4-12-E	Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic	Eukaryotes	51	0.43	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.16	-1.85	-19.8	3	10	0	143	374.4	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.16	-1.36	-49.61	2	10	-1	140	373.392	6	↓ MOL2 SDF SMILES Flexibase

13471982

Analogs

36721851
36721852
36721854
36721855
36721856

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Vendors

Enamine BB Make on Demand
- BBV-48998843

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	600	0.41	Binding ≤ 10μM
CAH2-5-E	Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic	Eukaryotes	36	0.50	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	49	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.79	3.23	-12.42	3	5	0	89	377.304	7	↓ MOL2 SDF SMILES Flexibase

18274777

Analogs

Popular Name: Acetaminophen Acetaminophen

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Vendors

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 (Å²)	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

899824

Analogs

33799539
44608728

Popular Name: Curcumin Curcumin

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Vendors

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 (Å²)	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

481325

Analogs

Popular Name: DNC010952 DNC010952

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Vendors

And 1 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	9090	0.39	Binding ≤ 10μM
CAH12-1-E	Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic	Eukaryotes	7	0.63	Binding ≤ 10μM
CAH14-1-E	Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic	Eukaryotes	68	0.56	Binding ≤ 10μM
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	10	0.62	Binding ≤ 10μM
CAH9-9-E	Carbonic Anhydrase IX (cluster #9 Of 11), Eukaryotic	Eukaryotes	30	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.52	2.59	-12.12	2	4	0	73	280.374	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	3.07	-45.64	1	4	-1	71	279.366	4	↓ MOL2 SDF SMILES Flexibase

39054028

Analogs

Find On: PubMed — Wikipedia — Google

Vendors

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	7910	0.60	Binding ≤ 10μM
CAH12-1-E	Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic	Eukaryotes	10	0.93	Binding ≤ 10μM
CAH14-1-E	Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic	Eukaryotes	93	0.82	Binding ≤ 10μM
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	86	0.82	Binding ≤ 10μM
CAH9-1-E	Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic	Eukaryotes	5	0.97	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.27	-4.39	-10.81	5	6	0	111	188.212	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.27	-3.94	-38.85	6	6	1	112	189.22	2	↓ MOL2 SDF SMILES Flexibase

49803276

Analogs

Popular Name: DNC010945 DNC010945

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Vendors

Molport BB
- MolPort-038-948-438

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	6100	0.56	Binding ≤ 10μM
CAH12-1-E	Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic	Eukaryotes	6	0.89	Binding ≤ 10μM
CAH14-1-E	Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic	Eukaryotes	52	0.78	Binding ≤ 10μM
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	77	0.77	Binding ≤ 10μM
CAH9-1-E	Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic	Eukaryotes	300	0.70	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.08	-1.74	-11.96	2	5	0	82	202.235	3	↓ MOL2 SDF SMILES Flexibase

2570895

Analogs

Popular Name: CELECOXIB CELECOXIB

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Vendors

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 (Å²)	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

392017

Analogs

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And 49 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	6830	0.56	Binding ≤ 10μM
CAH12-2-E	Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic	Eukaryotes	6700	0.56	Binding ≤ 10μM
CAH2-13-E	Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic	Eukaryotes	6180	0.56	Binding ≤ 10μM
CAH9-3-E	Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic	Eukaryotes	8250	0.55	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.50	4.26	-48.19	0	4	-1	59	181.167	3	↓ MOL2 SDF SMILES Flexibase

1088182

Analogs

26478873

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And 55 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	320	0.61	Binding ≤ 10μM
CAH2-13-E	Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic	Eukaryotes	300	0.61	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.42	0.95	-46.18	2	5	-1	100	269.085	2	↓ MOL2 SDF SMILES Flexibase

5570003

Analogs

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Vendors

TimTec
- ST50982751
Ambinter
- Amb9794939

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	13	0.92	Binding ≤ 10μM
CAH4-16-E	Carbonic Anhydrase IV (cluster #16 Of 16), Eukaryotic	Eukaryotes	45	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.77	-0.56	-9.4	2	4	0	66	299.089	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	0.45	-43.47	1	4	-1	69	298.081	2	↓ MOL2 SDF SMILES Flexibase

13813802

Analogs

Popular Name: SS-3824 SS-3824

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	5	0.83	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	13	0.79	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.60	-0.34	-14.53	2	7	0	112	218.19	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.60	0.68	-55.55	1	7	-1	115	217.182	3	↓ MOL2 SDF SMILES Flexibase

13813791

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	70	0.83	Binding ≤ 10μM
CAH4-16-E	Carbonic Anhydrase IV (cluster #16 Of 16), Eukaryotic	Eukaryotes	127	0.80	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.14	-1	-10.61	2	4	0	66	187.22	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.14	0.02	-48.73	1	4	-1	69	186.212	2	↓ MOL2 SDF SMILES Flexibase

13800504

Analogs

37012169
37041613
37041614
37041615
37041616

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Vendors

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	540	0.52	Binding ≤ 10μM
CAH2-5-E	Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic	Eukaryotes	30	0.62	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	64	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.70	-1.41	-51.65	5	6	1	106	323.192	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	-2.84	-12.86	4	6	0	101	322.184	4	↓ MOL2 SDF SMILES Flexibase

13813795

Analogs

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Vendors

Combi-Blocks
- QA-7932

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	9	0.80	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	70	0.72	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.65	-0.96	-12.06	2	7	0	112	218.19	3	↓ MOL2 SDF SMILES Flexibase

11957028

Analogs

34669586

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Vendors

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	1400	0.51	Binding ≤ 10μM
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	40	0.65	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	82	0.62	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.18	-4	-54.76	6	6	1	117	244.296	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.18	-4.41	-14.87	5	6	0	115	243.288	4	↓ MOL2 SDF SMILES Flexibase

11956807

Analogs

6433502

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Vendors

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	850	0.50	Binding ≤ 10μM
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	39	0.61	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	76	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.78	-3.24	-57.63	6	6	1	117	258.323	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.78	-3.64	-18.29	5	6	0	115	257.315	5	↓ MOL2 SDF SMILES Flexibase

11957147

Analogs

36746419
37040368
3196228

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH2-5-E	Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic	Eukaryotes	124	0.64	Binding ≤ 10μM
CAH4-4-E	Carbonic Anhydrase IV (cluster #4 Of 16), Eukaryotic	Eukaryotes	175	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.02	-4.13	-59.8	6	6	1	117	230.269	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.02	-4.53	-16.68	5	6	0	115	229.261	3	↓ MOL2 SDF SMILES Flexibase

5832614

Analogs

14948382
14948385
28263800
36288955

Popular Name: EMATE EMATE

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Vendors

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	37	0.43	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic	Eukaryotes	9	0.47	Binding ≤ 10μM
CAH9-3-E	Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic	Eukaryotes	30	0.44	Binding ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic	Eukaryotes	2600	0.33	Binding ≤ 10μM
ESR2-1-E	Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic	Eukaryotes	3700	0.32	Binding ≤ 10μM
STS-1-E	Steryl-sulfatase Precursor (cluster #1 Of 2), Eukaryotic	Eukaryotes	93	0.41	Binding ≤ 10μM
CAH1-1-E	Carbonic Anhydrase I (cluster #1 Of 3), Eukaryotic	Eukaryotes	37	0.43	Functional ≤ 10μM
CAH2-2-E	Carbonic Anhydrase II (cluster #2 Of 2), Eukaryotic	Eukaryotes	10	0.47	Functional ≤ 10μM
STS-1-E	Steryl-sulfatase Precursor (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.45	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.54	-4.79	-15.28	2	5	0	86	349.452	2	↓ MOL2 SDF SMILES Flexibase

13800620

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH2-5-E	Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic	Eukaryotes	200	0.49	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	235	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.44	-5.64	-55.83	7	8	1	146	287.321	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.44	-6.04	-16.39	6	8	0	144	286.313	5	↓ MOL2 SDF SMILES Flexibase

13800632

Analogs

42477247

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Vendors

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	800	0.41	Binding ≤ 10μM
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	35	0.50	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	70	0.48	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.17	-4.74	-57.88	7	8	1	146	315.375	7	↓ MOL2 SDF SMILES Flexibase

13800629

Analogs

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Vendors

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	1360	0.41	Binding ≤ 10μM
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	36	0.52	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	75	0.50	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.58	-5.51	-55.53	7	8	1	146	301.348	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.58	-5.92	-17.17	6	8	0	144	300.34	6	↓ MOL2 SDF SMILES Flexibase

13800639

Analogs

44648917
44648918

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Vendors

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	570	0.44	Binding ≤ 10μM
CAH2-5-E	Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic	Eukaryotes	36	0.52	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	70	0.50	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.67	-4.88	-55.31	7	8	1	146	366.217	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.67	-5.29	-15.42	6	8	0	144	365.209	5	↓ MOL2 SDF SMILES Flexibase

13800440

Analogs

36721868
37012169
37012172
37041597
37041598

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Vendors

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	600	0.54	Binding ≤ 10μM
CAH2-5-E	Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic	Eukaryotes	38	0.65	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	73	0.62	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.28	-3.38	-57.73	6	6	1	117	309.165	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.28	-3.78	-13.33	5	6	0	115	308.157	3	↓ MOL2 SDF SMILES Flexibase

13813816

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	62	0.72	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	156	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.89	0.68	-9.58	2	4	0	66	215.274	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	1.7	-48.19	1	4	-1	69	214.266	2	↓ MOL2 SDF SMILES Flexibase

5052128

Analogs