ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

1599708

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006285 DNC006285

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP2-2-E	Caspase-2 (cluster #2 Of 3), Eukaryotic	Eukaryotes	1530	0.63	Binding ≤ 10μM
CASP3-1-E	Caspase-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	149	0.74	Binding ≤ 10μM
CASP6-1-E	Caspase-6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	474	0.68	Binding ≤ 10μM
CASP7-1-E	Caspase-7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	386	0.69	Binding ≤ 10μM
CASP8-1-E	Caspase-8 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1910	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)	0.39	2.46	-8.37	1	4	0	67	175.143	0	↓ MOL2 SDF SMILES Flexibase

3979277

Analogs

11686663

Draw Identity 99% 90% 80% 70%

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP1-1-E	Caspase-1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	20	0.40	Binding ≤ 10μM
CASP3-1-E	Caspase-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	30	0.39	Binding ≤ 10μM
CASP6-1-E	Caspase-6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	18	0.40	Binding ≤ 10μM
CASP7-1-E	Caspase-7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.42	Binding ≤ 10μM
CASP8-1-E	Caspase-8 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.42	Binding ≤ 10μM
CASP9-1-E	Caspase-9 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	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)	2.53	-0.48	-46.24	2	8	-1	124	381.38	11	↓ MOL2 SDF SMILES Flexibase

11686663

Analogs

3979277

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP1-1-E	Caspase-1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	20	0.40	Binding ≤ 10μM
CASP3-1-E	Caspase-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	30	0.39	Binding ≤ 10μM
CASP6-1-E	Caspase-6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	18	0.40	Binding ≤ 10μM
CASP7-1-E	Caspase-7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.42	Binding ≤ 10μM
CASP8-1-E	Caspase-8 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.42	Binding ≤ 10μM
CASP9-1-E	Caspase-9 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	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)	2.53	6.67	-46.81	2	8	-1	125	381.38	11	↓ MOL2 SDF SMILES Flexibase

14947179

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC009070 DNC009070

Find On: PubMed — Wikipedia — Google

Vendors

Sigma Aldrich (Building Blocks)
- A6339|SIGMA

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP6-1-E	Caspase-6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.32	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.40	2.91	-114.84	4	13	-2	214	498.533	16	↓ MOL2 SDF SMILES Flexibase

40423157

Analogs

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Vendors

Toronto Research Chemicals
- M261225

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP1-2-E	Caspase-1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	4300	0.23	Binding ≤ 10μM
CASP3-2-E	Caspase-3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1672	0.25	Binding ≤ 10μM
CASP6-1-E	Caspase-6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	188	0.29	Binding ≤ 10μM
CASP7-1-E	Caspase-7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1893	0.24	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)	2.57	9.06	-19.03	0	8	0	116	480.571	5	↓ MOL2 SDF SMILES Flexibase

49878620

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Toronto Research Chemicals
- D432515

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP1-2-E	Caspase-1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	5350	0.22	Binding ≤ 10μM
CASP3-2-E	Caspase-3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1993	0.24	Binding ≤ 10μM
CASP6-1-E	Caspase-6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	230	0.28	Binding ≤ 10μM
CASP7-1-E	Caspase-7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5100	0.22	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)	3.80	10.72	-20.91	0	7	0	107	519.435	4	↓ MOL2 SDF SMILES Flexibase

40423296

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Toronto Research Chemicals
- B285735

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP1-2-E	Caspase-1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	4575	0.24	Binding ≤ 10μM
CASP3-2-E	Caspase-3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1454	0.26	Binding ≤ 10μM
CASP6-1-E	Caspase-6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	151	0.31	Binding ≤ 10μM
CASP7-1-E	Caspase-7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1625	0.26	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)	2.52	9.76	-16.68	0	7	0	107	450.545	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = CASP6_HUMAN
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'CASP6\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=CASP6_HUMAN&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', {
        "annotation.name": "CASP6_HUMAN"        

    });
</script>