ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13683215

Analogs

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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	233	0.34	Binding ≤ 10μM
CASP3-1-E	Caspase-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	40	0.38	Binding ≤ 10μM
CASP6-1-E	Caspase-6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	216	0.35	Binding ≤ 10μM
CASP7-1-E	Caspase-7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	63	0.37	Binding ≤ 10μM
CASP8-1-E	Caspase-8 (cluster #1 Of 1), Eukaryotic	Eukaryotes	425	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP2_HUMAN	P42575	Caspase-2, Human	233	0.34	Binding ≤ 1μM
CASP3_HUMAN	P42574	Caspase-3, Human	40	0.38	Binding ≤ 1μM
CASP6_HUMAN	P55212	Caspase-6, Human	216	0.35	Binding ≤ 1μM
CASP7_HUMAN	P55210	Caspase-7, Human	63	0.37	Binding ≤ 1μM
CASP8_HUMAN	Q14790	Caspase-8, Human	425	0.33	Binding ≤ 1μM
CASP2_HUMAN	P42575	Caspase-2, Human	233	0.34	Binding ≤ 10μM
CASP3_HUMAN	P42574	Caspase-3, Human	40	0.38	Binding ≤ 10μM
CASP6_HUMAN	P55212	Caspase-6, Human	216	0.35	Binding ≤ 10μM
CASP7_HUMAN	P55210	Caspase-7, Human	63	0.37	Binding ≤ 10μM
CASP8_HUMAN	Q14790	Caspase-8, Human	425	0.33	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	6.98	-12.57	2	8	0	122	366.329	5	↓ MOL2 SDF SMILES Flexibase

13683220

Analogs

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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	233	0.34	Binding ≤ 10μM
CASP3-1-E	Caspase-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	40	0.38	Binding ≤ 10μM
CASP6-1-E	Caspase-6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	216	0.35	Binding ≤ 10μM
CASP7-1-E	Caspase-7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	63	0.37	Binding ≤ 10μM
CASP8-1-E	Caspase-8 (cluster #1 Of 1), Eukaryotic	Eukaryotes	425	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP2_HUMAN	P42575	Caspase-2, Human	233	0.34	Binding ≤ 1μM
CASP3_HUMAN	P42574	Caspase-3, Human	40	0.38	Binding ≤ 1μM
CASP6_HUMAN	P55212	Caspase-6, Human	216	0.35	Binding ≤ 1μM
CASP7_HUMAN	P55210	Caspase-7, Human	63	0.37	Binding ≤ 1μM
CASP8_HUMAN	Q14790	Caspase-8, Human	425	0.33	Binding ≤ 1μM
CASP2_HUMAN	P42575	Caspase-2, Human	233	0.34	Binding ≤ 10μM
CASP3_HUMAN	P42574	Caspase-3, Human	40	0.38	Binding ≤ 10μM
CASP6_HUMAN	P55212	Caspase-6, Human	216	0.35	Binding ≤ 10μM
CASP7_HUMAN	P55210	Caspase-7, Human	63	0.37	Binding ≤ 10μM
CASP8_HUMAN	Q14790	Caspase-8, Human	425	0.33	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	6.99	-13.11	2	8	0	122	366.329	5	↓ MOL2 SDF SMILES Flexibase

13683225

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP3-1-E	Caspase-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	356	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP3_HUMAN	P42574	Caspase-3, Human	356	0.35	Binding ≤ 1μM
CASP3_HUMAN	P42574	Caspase-3, Human	356	0.35	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.28	6.18	-15.65	2	9	0	142	353.29	4	↓ MOL2 SDF SMILES Flexibase

13683228

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP3-1-E	Caspase-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	199	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP3_HUMAN	P42574	Caspase-3, Human	199	0.39	Binding ≤ 1μM
CASP3_HUMAN	P42574	Caspase-3, Human	199	0.39	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)	1.48	5.58	-11.39	2	6	0	96	326.283	3	↓ MOL2 SDF SMILES Flexibase

13683233

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP3-1-E	Caspase-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	139	0.42	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP3_HUMAN	P42574	Caspase-3, Human	139	0.42	Binding ≤ 1μM
CASP3_HUMAN	P42574	Caspase-3, Human	139	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)	1.32	5.51	-10.26	2	6	0	96	308.293	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 225875
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 225875 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=225875&filter.purchasability=annotated

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', {
        "ring.id": "225875"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

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Physical Representations

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results