ZINC 12

Analogs

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Vendors

• BioSynth

  • W-108466

• BOC Sciences BB

  • 120-97-8

• Boerchem Pharmatech BB

  • BC221062

• Bosche Scientific

  • D5551

• Capot Chemical

  • 22279

And 12 More

Activity (Go SEA)

Clustered Target Annotations

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

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.54	-4.57	-13.7	4	6	0	120	305.164	2	↓ MOL2 SDF SMILES Flexibase

Analogs

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Vendors

• Ark Pharm Building Blocks

  • AK-68651
  • AK138416

• Chembo Pharma

  • KB-284786

• Chemstep

  • 20533

• Enamine Building Blocks

  • EN300-187334

And 4 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
B5SU02-2-E	Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic	Eukaryotes	2510	0.65	Binding ≤ 10μM
C0IX24-1-E	Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic	Eukaryotes	650	0.72	Binding ≤ 10μM
CAH12-1-E	Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic	Eukaryotes	58	0.84	Binding ≤ 10μM
CAH15-2-E	Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic	Eukaryotes	6895	0.60	Binding ≤ 10μM
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	80	0.83	Binding ≤ 10μM
CAH5A-1-E	Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic	Eukaryotes	9600	0.59	Binding ≤ 10μM
CAH5B-1-E	Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic	Eukaryotes	3400	0.64	Binding ≤ 10μM
CAH6-7-E	Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic	Eukaryotes	1090	0.70	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	68	0.84	Binding ≤ 10μM
CAH9-1-E	Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic	Eukaryotes	48	0.85	Binding ≤ 10μM
CYNT-1-B	Carbonic Anhydrase (cluster #1 Of 3), Bacterial	Bacteria	562	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)	-0.17	-2.59	-9.88	5	5	0	98	187.224	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

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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

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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

5262132

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Vendors

• eMolecules

  • 5832133

• Molport

  • MolPort-002-901-440

• Maybridge

  • HTS06214

• UORSY Make-on-demand

  • PB31782604

• AKOS (make-on-demand)

  • AKOS008580113

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	210	0.41	Binding ≤ 10μM
CYNT-1-B	Carbonic Anhydrase (cluster #1 Of 3), Bacterial	Bacteria	316	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)	3.20	3.78	-16.87	3	5	0	89	332.425	4	↓ MOL2 SDF SMILES Flexibase

Analogs

7054918

7054919

14256768

16097071

Draw Identity 99% 90% 80% 70%

Vendors

• Mcule

  • MCULE-4528359562

• UORSY

  • PB45691531

• Otava (Virtual)

  • 9998439

• Mcule Make-on-demand

  • MCULE-4528359562

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	119	0.40	Binding ≤ 10μM
CYNT-1-B	Carbonic Anhydrase (cluster #1 Of 3), Bacterial	Bacteria	60	0.42	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)	3.10	1.61	-15.17	3	6	0	106	368.48	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	1.73	-46.96	2	6	-1	108	367.472	5	↓ MOL2 SDF SMILES Flexibase

Analogs

6390140

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Vendors

• Specs

  • AO-623/41014884

• Vitas-M

  • STK007107

• eMolecules

  • 2403223

• Molport

  • MolPort-001-528-117

• Alinda

  • IVK/1027933

And 9 More

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	123	0.39	Binding ≤ 10μM
CYNT-1-B	Carbonic Anhydrase (cluster #1 Of 3), Bacterial	Bacteria	51	0.41	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)	3.34	4.68	-16.9	3	5	0	89	360.479	6	↓ MOL2 SDF SMILES Flexibase

Analogs

7053650

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Vendors

• eMolecules

  • 27357011

• Molport

  • MolPort-004-846-991

• Enamine

  • Z45635483

• Mcule

  • MCULE-9711314397

• Princeton BioMolecular Research

  • OSSL_074574

And 2 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1-5-E	Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic	Eukaryotes	9620	0.29	Binding ≤ 10μM
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	203	0.39	Binding ≤ 10μM
CYNT-1-B	Carbonic Anhydrase (cluster #1 Of 3), Bacterial	Bacteria	318	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)	3.08	1.6	-15.17	3	6	0	106	368.48	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	1.72	-48.28	2	6	-1	108	367.472	5	↓ MOL2 SDF SMILES Flexibase

Analogs

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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

1530900

Draw Identity 99% 90% 80% 70%

Vendors

• Acorn PharmaTech

  • ACN-S002527

• American Custom Chemicals Corp.

  • API0001760

• APIChem

  • AC-5277

• BioSynth

  • Q-200752

• BOC Sciences BB

  • 138890-62-7

And 15 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYNT-2-B	Carbonic Anhydrase (cluster #2 Of 3), Bacterial	Bacteria	127	0.42	Binding ≤ 10μM
P96878-2-B	PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #2 Of 2), Bacterial	Bacteria	201	0.41	Binding ≤ 10μM
Y1284-2-B	Uncharacterized Protein Rv1284/MT1322 (cluster #2 Of 2), Bacterial	Bacteria	839	0.37	Binding ≤ 10μM
B5SU02-2-E	Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic	Eukaryotes	48	0.45	Binding ≤ 10μM
C0IX24-1-E	Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic	Eukaryotes	169	0.41	Binding ≤ 10μM
CAH1-1-E	Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic	Eukaryotes	450	0.39	Binding ≤ 10μM
CAH12-1-E	Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic	Eukaryotes	3	0.52	Binding ≤ 10μM
CAH13-2-E	Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic	Eukaryotes	10	0.49	Binding ≤ 10μM
CAH14-1-E	Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic	Eukaryotes	24	0.46	Binding ≤ 10μM
CAH15-2-E	Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic	Eukaryotes	61	0.44	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic	Eukaryotes	9	0.49	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	45	0.45	Binding ≤ 10μM
CAH5A-2-E	Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic	Eukaryotes	50	0.44	Binding ≤ 10μM
CAH5B-2-E	Carbonic Anhydrase VB (cluster #2 Of 9), Eukaryotic	Eukaryotes	30	0.46	Binding ≤ 10μM
CAH6-1-E	Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic	Eukaryotes	1	0.55	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	3	0.52	Binding ≤ 10μM
CAH9-1-E	Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic	Eukaryotes	47	0.45	Binding ≤ 10μM
CAN-1-F	Carbonic Anhydrase (cluster #1 Of 3), Fungal	Fungi	114	0.42	Binding ≤ 10μM
Q5AJ71-1-F	Carbonic Anhydrase (cluster #1 Of 4), Fungal	Fungi	3	0.52	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)	0.34	-2.86	-67.56	4	8	1	123	384.525	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	-3.86	-18.18	3	8	0	119	383.517	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	-3.38	-48.71	2	8	-1	116	382.509	7	↓ MOL2 SDF SMILES Flexibase

Analogs

21984495

22061272

22061274

23586802

23586806

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 594585

• American Custom Chemicals Corp.

  • API0004451

• BioSynth

  • Q-201846

• Bosche Scientific

  • T2456

• BroadPharm

  • W-60376

And 19 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH-2-A	Carbonic Anhydrase (cluster #2 Of 2), Archaea	Archaea	8900	0.32	Binding ≤ 10μM
CYNT-3-B	Carbonic Anhydrase (cluster #3 Of 3), Bacterial	Bacteria	474	0.40	Binding ≤ 10μM
P96878-2-B	PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #2 Of 2), Bacterial	Bacteria	3020	0.35	Binding ≤ 10μM
Y1284-2-B	Uncharacterized Protein Rv1284/MT1322 (cluster #2 Of 2), Bacterial	Bacteria	612	0.40	Binding ≤ 10μM
B5SU02-4-E	Alpha Carbonic Anhydrase (cluster #4 Of 6), Eukaryotic	Eukaryotes	29	0.48	Binding ≤ 10μM
C0IX24-3-E	Carbonic Anhydrase (cluster #3 Of 5), Eukaryotic	Eukaryotes	367	0.41	Binding ≤ 10μM
CAH1-8-E	Carbonic Anhydrase I (cluster #8 Of 12), Eukaryotic	Eukaryotes	8900	0.32	Binding ≤ 10μM
CAH12-6-E	Carbonic Anhydrase XII (cluster #6 Of 9), Eukaryotic	Eukaryotes	3800	0.34	Binding ≤ 10μM
CAH13-3-E	Carbonic Anhydrase XIII (cluster #3 Of 7), Eukaryotic	Eukaryotes	47	0.47	Binding ≤ 10μM
CAH14-5-E	Carbonic Anhydrase XIV (cluster #5 Of 8), Eukaryotic	Eukaryotes	1460	0.37	Binding ≤ 10μM
CAH15-5-E	Carbonic Anhydrase 15 (cluster #5 Of 6), Eukaryotic	Eukaryotes	78	0.45	Binding ≤ 10μM
CAH2-10-E	Carbonic Anhydrase II (cluster #10 Of 15), Eukaryotic	Eukaryotes	8900	0.32	Binding ≤ 10μM
CAH3-4-E	Carbonic Anhydrase III (cluster #4 Of 6), Eukaryotic	Eukaryotes	8890	0.32	Binding ≤ 10μM
CAH4-7-E	Carbonic Anhydrase IV (cluster #7 Of 16), Eukaryotic	Eukaryotes	54	0.46	Binding ≤ 10μM
CAH5A-3-E	Carbonic Anhydrase VA (cluster #3 Of 10), Eukaryotic	Eukaryotes	8890	0.32	Binding ≤ 10μM
CAH5B-3-E	Carbonic Anhydrase VB (cluster #3 Of 9), Eukaryotic	Eukaryotes	30	0.48	Binding ≤ 10μM
CAH6-2-E	Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic	Eukaryotes	8890	0.32	Binding ≤ 10μM
CAH7-5-E	Carbonic Anhydrase VII (cluster #5 Of 8), Eukaryotic	Eukaryotes	1	0.57	Binding ≤ 10μM
CAH9-7-E	Carbonic Anhydrase IX (cluster #7 Of 11), Eukaryotic	Eukaryotes	58	0.46	Binding ≤ 10μM
CAH1-1-E	Carbonic Anhydrase I (cluster #1 Of 3), Eukaryotic	Eukaryotes	250	0.42	Functional ≤ 10μM
CAH2-2-E	Carbonic Anhydrase II (cluster #2 Of 2), Eukaryotic	Eukaryotes	5	0.53	Functional ≤ 10μM
CAH4-2-E	Carbonic Anhydrase IV (cluster #2 Of 2), Eukaryotic	Eukaryotes	54	0.46	Functional ≤ 10μM
CAN-2-F	Carbonic Anhydrase (cluster #2 Of 3), Fungal	Fungi	110	0.44	Binding ≤ 10μM
Q3I4V7-4-F	Carbonic Anhydrase 2 (cluster #4 Of 4), Fungal	Fungi	370	0.41	Binding ≤ 10μM
Q5AJ71-1-F	Carbonic Anhydrase (cluster #1 Of 4), Fungal	Fungi	1110	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)	0.16	-1.52	-44.79	1	9	-1	113	338.358	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.16	-2	-12.26	2	9	0	116	339.366	3	↓ MOL2 SDF SMILES Flexibase

Analogs

57008

4214355

32251779

32251782

731

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK368596

• eMolecules

  • 594468

• Active BioPharma

  • 637

• Anward

  • ANW-42196

• APIChem

  • AC-12181

And 22 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYNT-1-B	Carbonic Anhydrase (cluster #1 Of 3), Bacterial	Bacteria	266	0.40	Binding ≤ 10μM
Y1284-1-B	Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial	Bacteria	2300	0.34	Binding ≤ 10μM
B5SU02-2-E	Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic	Eukaryotes	430	0.39	Binding ≤ 10μM
C0IX24-1-E	Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic	Eukaryotes	415	0.39	Binding ≤ 10μM
CAH1-1-E	Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic	Eukaryotes	1200	0.36	Binding ≤ 10μM
CAH12-1-E	Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic	Eukaryotes	4	0.51	Binding ≤ 10μM
CAH15-2-E	Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic	Eukaryotes	73	0.43	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic	Eukaryotes	40	0.45	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic	Eukaryotes	40	0.45	Binding ≤ 10μM
CAH5A-10-E	Carbonic Anhydrase VA (cluster #10 Of 10), Eukaryotic	Eukaryotes	174	0.41	Binding ≤ 10μM
CAH5B-1-E	Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic	Eukaryotes	18	0.47	Binding ≤ 10μM
CAH6-1-E	Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic	Eukaryotes	1	0.55	Binding ≤ 10μM
CAH9-1-E	Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic	Eukaryotes	31	0.46	Binding ≤ 10μM
CAH9-1-E	Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic	Eukaryotes	46	0.45	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1600	0.35	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.49	Binding ≤ 10μM
DRD4-2-E	Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	1600	0.35	Binding ≤ 10μM
DRD5-1-E	Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1600	0.35	Binding ≤ 10μM
CAH1-1-E	Carbonic Anhydrase I (cluster #1 Of 3), Eukaryotic	Eukaryotes	1200	0.36	Functional ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 2), Eukaryotic	Eukaryotes	40	0.45	Functional ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 2), Eukaryotic	Eukaryotes	620	0.38	Functional ≤ 10μM
DRD2-1-E	Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	233	0.40	Functional ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	66	0.44	Functional ≤ 10μM
DRD2-17-E	Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic	Eukaryotes	200	0.41	Binding ≤ 10μM
DRD2-17-E	Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic	Eukaryotes	2700	0.34	Binding ≤ 10μM
CAN-1-F	Carbonic Anhydrase (cluster #1 Of 3), Fungal	Fungi	124	0.42	Binding ≤ 10μM
Q5AJ71-1-F	Carbonic Anhydrase (cluster #1 Of 4), Fungal	Fungi	760	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)	1.15	1.84	-45.9	4	7	1	103	342.441	6	↓ MOL2 SDF SMILES Flexibase

Analogs

4214355

32251779

32251782

20229

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK368596

• eMolecules

  • 594468

• Molport

  • MolPort-003-930-513

• Active BioPharma

  • 637

• American Custom Chemicals Corp.

  • API0003164

And 35 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYNT-1-B	Carbonic Anhydrase (cluster #1 Of 3), Bacterial	Bacteria	266	0.40	Binding ≤ 10μM
Y1284-1-B	Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial	Bacteria	2300	0.34	Binding ≤ 10μM
B5SU02-2-E	Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic	Eukaryotes	430	0.39	Binding ≤ 10μM
C0IX24-1-E	Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic	Eukaryotes	415	0.39	Binding ≤ 10μM
CAH1-1-E	Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic	Eukaryotes	1200	0.36	Binding ≤ 10μM
CAH12-1-E	Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic	Eukaryotes	4	0.51	Binding ≤ 10μM
CAH15-2-E	Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic	Eukaryotes	73	0.43	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic	Eukaryotes	40	0.45	Binding ≤ 10μM
CAH5A-10-E	Carbonic Anhydrase VA (cluster #10 Of 10), Eukaryotic	Eukaryotes	174	0.41	Binding ≤ 10μM
CAH5B-1-E	Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic	Eukaryotes	18	0.47	Binding ≤ 10μM
CAH6-1-E	Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic	Eukaryotes	1	0.55	Binding ≤ 10μM
CAH9-1-E	Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic	Eukaryotes	46	0.45	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	210	0.41	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1600	0.35	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.49	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	88	0.43	Binding ≤ 10μM
DRD4-2-E	Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	210	0.41	Binding ≤ 10μM
DRD4-2-E	Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	1600	0.35	Binding ≤ 10μM
DRD5-1-E	Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	210	0.41	Binding ≤ 10μM
DRD5-1-E	Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1600	0.35	Binding ≤ 10μM
CAH1-1-E	Carbonic Anhydrase I (cluster #1 Of 3), Eukaryotic	Eukaryotes	1200	0.36	Functional ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 2), Eukaryotic	Eukaryotes	40	0.45	Functional ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 2), Eukaryotic	Eukaryotes	620	0.38	Functional ≤ 10μM
DRD2-1-E	Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM
DRD2-1-E	Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	233	0.40	Functional ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	66	0.44	Functional ≤ 10μM
DRD2-17-E	Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic	Eukaryotes	7	0.50	Binding ≤ 10μM
DRD2-17-E	Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic	Eukaryotes	200	0.41	Binding ≤ 10μM
CAN-1-F	Carbonic Anhydrase (cluster #1 Of 3), Fungal	Fungi	124	0.42	Binding ≤ 10μM
Q5AJ71-1-F	Carbonic Anhydrase (cluster #1 Of 4), Fungal	Fungi	760	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)	1.15	2.65	-45.11	4	7	1	103	342.441	6	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Molport

  • MolPort-022-374-081

• Angene Building Blocks

  • AGN-PC-0JLV9I

• Capot Chemical

  • 15758

• Chembo Pharma

  • KB-125239

• Molport BB

  • MolPort-022-374-081

And 3 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYNT-2-B	Carbonic Anhydrase (cluster #2 Of 3), Bacterial	Bacteria	2090	0.80	Binding ≤ 10μM
B5SU02-5-E	Alpha Carbonic Anhydrase (cluster #5 Of 6), Eukaryotic	Eukaryotes	105	0.98	Binding ≤ 10μM
C0IX24-4-E	Carbonic Anhydrase (cluster #4 Of 5), Eukaryotic	Eukaryotes	361	0.90	Binding ≤ 10μM
CAH1-1-E	Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic	Eukaryotes	8600	0.71	Binding ≤ 10μM
CAH12-8-E	Carbonic Anhydrase XII (cluster #8 Of 9), Eukaryotic	Eukaryotes	34	1.05	Binding ≤ 10μM
CAH13-2-E	Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic	Eukaryotes	79	0.99	Binding ≤ 10μM
CAH14-7-E	Carbonic Anhydrase XIV (cluster #7 Of 8), Eukaryotic	Eukaryotes	280	0.92	Binding ≤ 10μM
CAH15-6-E	Carbonic Anhydrase 15 (cluster #6 Of 6), Eukaryotic	Eukaryotes	48	1.02	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic	Eukaryotes	7400	0.72	Binding ≤ 10μM
CAH4-12-E	Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic	Eukaryotes	540	0.88	Binding ≤ 10μM
CAH5A-2-E	Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic	Eukaryotes	2300	0.79	Binding ≤ 10μM
CAH5B-2-E	Carbonic Anhydrase VB (cluster #2 Of 9), Eukaryotic	Eukaryotes	2150	0.79	Binding ≤ 10μM
CAH6-1-E	Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic	Eukaryotes	798	0.85	Binding ≤ 10μM
CAH7-7-E	Carbonic Anhydrase VII (cluster #7 Of 8), Eukaryotic	Eukaryotes	5	1.16	Binding ≤ 10μM
CAH9-10-E	Carbonic Anhydrase IX (cluster #10 Of 11), Eukaryotic	Eukaryotes	41	1.03	Binding ≤ 10μM
CAN-3-F	Carbonic Anhydrase (cluster #3 Of 3), Fungal	Fungi	447	0.89	Binding ≤ 10μM
Q5AJ71-3-F	Carbonic Anhydrase (cluster #3 Of 4), Fungal	Fungi	832	0.85	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)	-0.88	-5.22	-12.61	4	6	0	112	180.214	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.88	-4.74	-44.86	3	6	-1	109	179.206	1	↓ MOL2 SDF SMILES Flexibase

Analogs

32112426

32122427

Draw Identity 99% 90% 80% 70%

Vendors

• TimTec

  • ST50993685

• Ambinter

  • Amb9801838

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	6360	0.33	Binding ≤ 10μM
CYNT-1-B	Carbonic Anhydrase (cluster #1 Of 3), Bacterial	Bacteria	3210	0.35	Binding ≤ 10μM
P96878-1-B	PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #1 Of 2), Bacterial	Bacteria	2210	0.36	Binding ≤ 10μM
Y1284-1-B	Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial	Bacteria	612	0.40	Binding ≤ 10μM
B5SU02-2-E	Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic	Eukaryotes	30	0.48	Binding ≤ 10μM
C0IX24-1-E	Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic	Eukaryotes	661	0.39	Binding ≤ 10μM
CAH1-5-E	Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic	Eukaryotes	164	0.43	Binding ≤ 10μM
CAH12-1-E	Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic	Eukaryotes	4	0.53	Binding ≤ 10μM
CAH13-1-E	Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic	Eukaryotes	2	0.55	Binding ≤ 10μM
CAH15-2-E	Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic	Eukaryotes	49	0.47	Binding ≤ 10μM
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	46	0.47	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	72	0.45	Binding ≤ 10μM
CAH5A-1-E	Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic	Eukaryotes	176	0.43	Binding ≤ 10μM
CAH5B-1-E	Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic	Eukaryotes	24	0.48	Binding ≤ 10μM
CAH6-7-E	Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic	Eukaryotes	55	0.46	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	6	0.52	Binding ≤ 10μM
CAH9-1-E	Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic	Eukaryotes	31	0.48	Binding ≤ 10μM
CAN-1-F	Carbonic Anhydrase (cluster #1 Of 3), Fungal	Fungi	166	0.43	Binding ≤ 10μM
Q5AJ71-1-F	Carbonic Anhydrase (cluster #1 Of 4), Fungal	Fungi	46	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.17	-2.65	-18.26	5	7	0	132	341.414	5	↓ 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

371036

Draw Identity 99% 90% 80% 70%

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Vendors

• Vitas-M

  • STK034274

• eMolecules

  • 2388969

• Molport

  • MolPort-001-510-850

• Alinda

  • IBS-L0142222

• ChemBridge

  • 6112608

And 9 More

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	127	0.40	Binding ≤ 10μM
CYNT-1-B	Carbonic Anhydrase (cluster #1 Of 3), Bacterial	Bacteria	62	0.42	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.93	3.91	-15.1	3	5	0	89	346.452	5	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK802346

• Vitas-M BB

  • BBL011102

• eMolecules

  • 531671

• Acros Organics

  • 39317

• AK Scientific

  • L675

And 53 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYNT-1-B	Carbonic Anhydrase (cluster #1 Of 3), Bacterial	Bacteria	1083	0.64	Binding ≤ 10μM
Y1284-1-B	Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial	Bacteria	8210	0.55	Binding ≤ 10μM
B5SU02-2-E	Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic	Eukaryotes	435	0.69	Binding ≤ 10μM
C0IX24-1-E	Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic	Eukaryotes	607	0.67	Binding ≤ 10μM
CAH1-5-E	Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic	Eukaryotes	3400	0.59	Binding ≤ 10μM
CAH12-1-E	Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic	Eukaryotes	34	0.80	Binding ≤ 10μM
CAH14-4-E	Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic	Eukaryotes	780	0.66	Binding ≤ 10μM
CAH15-2-E	Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic	Eukaryotes	4650	0.57	Binding ≤ 10μM
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	151	0.73	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	86	0.76	Binding ≤ 10μM
CAH5A-1-E	Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic	Eukaryotes	2650	0.60	Binding ≤ 10μM
CAH5B-1-E	Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic	Eukaryotes	1560	0.63	Binding ≤ 10μM
CAH6-7-E	Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic	Eukaryotes	887	0.65	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	52	0.78	Binding ≤ 10μM
CAH9-9-E	Carbonic Anhydrase IX (cluster #9 Of 11), Eukaryotic	Eukaryotes	346	0.70	Binding ≤ 10μM
Q5AJ71-1-F	Carbonic Anhydrase (cluster #1 Of 4), Fungal	Fungi	861	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)	0.54	0.02	-49.28	2	5	-1	100	200.195	2	↓ MOL2 SDF SMILES Flexibase

Analogs

32146837

Draw Identity 99% 90% 80% 70%

Vendors

• Alinda Building Blocks

  • ALBB-025927

• Anward

  • ANW-53021

• Ark Pharm Building Blocks

  • AK-94059

• BePharm Building Blocks

  • B4933

• Bide Pharmatech BB

  • BD4933

And 19 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	950	0.44	Binding ≤ 10μM
CYNT-1-B	Carbonic Anhydrase (cluster #1 Of 3), Bacterial	Bacteria	412	0.47	Binding ≤ 10μM
Y1284-1-B	Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial	Bacteria	8100	0.38	Binding ≤ 10μM
B5SU02-2-E	Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic	Eukaryotes	367	0.47	Binding ≤ 10μM
C0IX24-1-E	Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic	Eukaryotes	481	0.47	Binding ≤ 10μM
CAH1-5-E	Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic	Eukaryotes	7500	0.38	Binding ≤ 10μM
CAH12-1-E	Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic	Eukaryotes	45	0.54	Binding ≤ 10μM
CAH14-1-E	Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic	Eukaryotes	680	0.45	Binding ≤ 10μM
CAH15-2-E	Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic	Eukaryotes	926	0.44	Binding ≤ 10μM
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	63	0.53	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	240	0.49	Binding ≤ 10μM
CAH5A-1-E	Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic	Eukaryotes	9400	0.37	Binding ≤ 10μM
CAH5B-1-E	Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic	Eukaryotes	6560	0.38	Binding ≤ 10μM
CAH6-7-E	Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic	Eukaryotes	955	0.44	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	100	0.52	Binding ≤ 10μM
CAH9-1-E	Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic	Eukaryotes	24	0.56	Binding ≤ 10μM
CAN-1-F	Carbonic Anhydrase (cluster #1 Of 3), Fungal	Fungi	223	0.49	Binding ≤ 10μM
Q5AJ71-1-F	Carbonic Anhydrase (cluster #1 Of 4), Fungal	Fungi	63	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)	-0.44	-6.13	-16.59	6	7	0	146	319.286	3	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK083032

• Vitas-M BB

  • BBL012326

• eMolecules

  • 46021778
  • 731055

• Molport

  • MolPort-004-288-407

And 104 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	8500	0.59	Binding ≤ 10μM
CYNT-1-B	Carbonic Anhydrase (cluster #1 Of 3), Bacterial	Bacteria	873	0.71	Binding ≤ 10μM
P96878-1-B	PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #1 Of 2), Bacterial	Bacteria	7330	0.60	Binding ≤ 10μM
Y1284-1-B	Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial	Bacteria	8690	0.59	Binding ≤ 10μM
B5SU02-2-E	Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic	Eukaryotes	83	0.83	Binding ≤ 10μM
C0IX24-1-E	Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic	Eukaryotes	508	0.73	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	41	0.86	Binding ≤ 10μM
CAH14-8-E	Carbonic Anhydrase XIV (cluster #8 Of 8), Eukaryotic	Eukaryotes	3200	0.64	Binding ≤ 10μM
CAH15-2-E	Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic	Eukaryotes	970	0.70	Binding ≤ 10μM
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	4000	0.63	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	2800	0.65	Binding ≤ 10μM
CAH5A-1-E	Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic	Eukaryotes	920	0.70	Binding ≤ 10μM
CAH5B-1-E	Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic	Eukaryotes	920	0.70	Binding ≤ 10μM
CAH6-7-E	Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic	Eukaryotes	4800	0.62	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	75	0.83	Binding ≤ 10μM
CAH9-9-E	Carbonic Anhydrase IX (cluster #9 Of 11), Eukaryotic	Eukaryotes	103	0.82	Binding ≤ 10μM
CAN-1-F	Carbonic Anhydrase (cluster #1 Of 3), Fungal	Fungi	433	0.74	Binding ≤ 10μM
Q5AJ71-1-F	Carbonic Anhydrase (cluster #1 Of 4), Fungal	Fungi	170	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.18	-2.51	-57.02	5	4	1	88	187.244	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.18	-2.91	-10.08	4	4	0	86	186.236	2	↓ MOL2 SDF SMILES Flexibase

Analogs

475021

Draw Identity 99% 90% 80% 70%

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Vendors

• Vitas-M

  • STK411069

• eMolecules

  • 563267

• Aldrich CPR

  • L252670|ALDRICH

• Alinda

  • IVK/6226171

• ChemDiv

  • 2043-5622

And 10 More

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	133	0.42	Binding ≤ 10μM
CYNT-1-B	Carbonic Anhydrase (cluster #1 Of 3), Bacterial	Bacteria	79	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.23	3.79	-14.71	3	5	0	89	332.425	4	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK416410

• eMolecules

  • 478033

• Acros Organics

  • 14769

• Alfa-Aesar

  • A12156

• Alinda

  • IVK/8086740

And 49 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYNT-1-B	Carbonic Anhydrase (cluster #1 Of 3), Bacterial	Bacteria	473	0.81	Binding ≤ 10μM
Y1284-1-B	Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial	Bacteria	4920	0.68	Binding ≤ 10μM
B5SU02-2-E	Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic	Eukaryotes	614	0.79	Binding ≤ 10μM
C0IX24-1-E	Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic	Eukaryotes	516	0.80	Binding ≤ 10μM
CAH12-1-E	Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic	Eukaryotes	2	1.11	Binding ≤ 10μM
CAH15-2-E	Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic	Eukaryotes	7990	0.65	Binding ≤ 10μM
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	580	0.79	Binding ≤ 10μM
CAH3-2-E	Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic	Eukaryotes	7900	0.65	Binding ≤ 10μM
CAH5A-1-E	Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic	Eukaryotes	4700	0.68	Binding ≤ 10μM
CAH5B-1-E	Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic	Eukaryotes	2430	0.71	Binding ≤ 10μM
CAH6-7-E	Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic	Eukaryotes	1582	0.74	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	88	0.90	Binding ≤ 10μM
CAH9-9-E	Carbonic Anhydrase IX (cluster #9 Of 11), Eukaryotic	Eukaryotes	460	0.81	Binding ≤ 10μM
Q5AJ71-2-F	Carbonic Anhydrase (cluster #2 Of 4), Fungal	Fungi	320	0.83	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)	1.08	0.13	-9.72	2	3	0	60	171.221	1	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 483118

• Molport

  • MolPort-004-618-013

• Enamine Building Blocks

  • EN300-21442

• Molport BB

  • MolPort-004-618-013

• NCI Plated 2007

  • 135784

And 4 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYNT-1-B	Carbonic Anhydrase (cluster #1 Of 3), Bacterial	Bacteria	2630	0.43	Binding ≤ 10μM
P96878-1-B	PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #1 Of 2), Bacterial	Bacteria	33	0.58	Binding ≤ 10μM
Y1284-1-B	Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial	Bacteria	750	0.48	Binding ≤ 10μM
B5SU02-2-E	Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic	Eukaryotes	25	0.59	Binding ≤ 10μM
C0IX24-1-E	Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic	Eukaryotes	868	0.47	Binding ≤ 10μM
CAH1-5-E	Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic	Eukaryotes	750	0.48	Binding ≤ 10μM
CAH12-1-E	Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic	Eukaryotes	3	0.66	Binding ≤ 10μM
CAH14-1-E	Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic	Eukaryotes	89	0.55	Binding ≤ 10μM
CAH15-2-E	Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic	Eukaryotes	67	0.56	Binding ≤ 10μM
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	91	0.55	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	154	0.53	Binding ≤ 10μM
CAH6-7-E	Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic	Eukaryotes	86	0.55	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	7	0.63	Binding ≤ 10μM
CAH9-1-E	Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic	Eukaryotes	16	0.61	Binding ≤ 10μM
CAN-1-F	Carbonic Anhydrase (cluster #1 Of 3), Fungal	Fungi	15	0.61	Binding ≤ 10μM
Q5AJ71-1-F	Carbonic Anhydrase (cluster #1 Of 4), Fungal	Fungi	33	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.62	0.87	-14.4	5	7	0	124	265.298	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	1.36	-43.46	6	7	1	125	266.306	3	↓ MOL2 SDF SMILES Flexibase