ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1-6-E	Carbonic Anhydrase I (cluster #6 Of 12), Eukaryotic	Eukaryotes	952	0.60	Binding ≤ 10μM
CAH2-3-E	Carbonic Anhydrase II (cluster #3 Of 15), Eukaryotic	Eukaryotes	348	0.65	Binding ≤ 10μM
CAH5A-9-E	Carbonic Anhydrase VA (cluster #9 Of 10), Eukaryotic	Eukaryotes	128	0.69	Binding ≤ 10μM
CAH9-9-E	Carbonic Anhydrase IX (cluster #9 Of 11), Eukaryotic	Eukaryotes	250	0.66	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.77	1.65	-41.65	1	3	-1	58	220.22	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	0.97	-10.52	2	3	0	60	221.228	2	↓ MOL2 SDF SMILES Flexibase

6553187

Analogs

6553185

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Vendors

TimTec
- ST50988414
Ambinter
- Amb9798368

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	1241	0.33	Binding ≤ 10μM
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	1207	0.33	Binding ≤ 10μM
CAH5A-9-E	Carbonic Anhydrase VA (cluster #9 Of 10), Eukaryotic	Eukaryotes	17	0.44	Binding ≤ 10μM
CAH5B-9-E	Carbonic Anhydrase VB (cluster #9 Of 9), Eukaryotic	Eukaryotes	26	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.17	1.9	-56.57	2	7	-1	125	385.487	5	↓ MOL2 SDF SMILES Flexibase

6553185

Analogs

6553187

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Find On: PubMed — Wikipedia — Google

Vendors

TimTec
- ST50988414
Ambinter
- Amb9798368

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	3130	0.31	Binding ≤ 10μM
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	1165	0.33	Binding ≤ 10μM
CAH5A-9-E	Carbonic Anhydrase VA (cluster #9 Of 10), Eukaryotic	Eukaryotes	69	0.40	Binding ≤ 10μM
CAH5B-9-E	Carbonic Anhydrase VB (cluster #9 Of 9), Eukaryotic	Eukaryotes	30	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.17	1.91	-56.21	2	7	-1	125	385.487	5	↓ MOL2 SDF SMILES Flexibase

4332839

Analogs

4332840

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Vendors

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	9711	0.28	Binding ≤ 10μM
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	79	0.40	Binding ≤ 10μM
CAH5A-9-E	Carbonic Anhydrase VA (cluster #9 Of 10), Eukaryotic	Eukaryotes	35	0.42	Binding ≤ 10μM
CAH5B-9-E	Carbonic Anhydrase VB (cluster #9 Of 9), Eukaryotic	Eukaryotes	38	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.14	1.89	-57.72	2	7	-1	125	385.487	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.14	1.71	-22.21	3	7	0	123	386.495	5	↓ MOL2 SDF SMILES Flexibase

4332840

Analogs

4332839

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

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	82	0.40	Binding ≤ 10μM
CAH2-6-E	Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic	Eukaryotes	2304	0.32	Binding ≤ 10μM
CAH5A-9-E	Carbonic Anhydrase VA (cluster #9 Of 10), Eukaryotic	Eukaryotes	49	0.41	Binding ≤ 10μM
CAH5B-9-E	Carbonic Anhydrase VB (cluster #9 Of 9), Eukaryotic	Eukaryotes	44	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.14	1.9	-57.33	2	7	-1	125	385.487	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.14	1.71	-21.25	3	7	0	123	386.495	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = CAH5A-9-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'CAH5A-9-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=CAH5A-9-E&target.type=B10&filter.purchasability=purchasable

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "target.name": "CAH5A-9-E",        
        "target.type": "B10"        

    });
</script>