ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13676498

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	650	0.25	Binding ≤ 10μM
CASP7-1-E	Caspase-7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	14	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP3_HUMAN	P42574	Caspase-3, Human	5.2	0.34	Binding ≤ 1μM
CASP7_HUMAN	P55210	Caspase-7, Human	14.1	0.32	Binding ≤ 1μM
CASP3_HUMAN	P42574	Caspase-3, Human	5.2	0.34	Binding ≤ 10μM
CASP7_HUMAN	P55210	Caspase-7, Human	14.1	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)	2.78	8.42	-18.73	0	8	0	99	477.542	7	↓ MOL2 SDF SMILES Flexibase

13676501

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	450	0.25	Binding ≤ 10μM
CASP7-1-E	Caspase-7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	15	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP3_HUMAN	P42574	Caspase-3, Human	3.9	0.33	Binding ≤ 1μM
CASP7_HUMAN	P55210	Caspase-7, Human	15.1	0.30	Binding ≤ 1μM
CASP3_HUMAN	P42574	Caspase-3, Human	3.9	0.33	Binding ≤ 10μM
CASP7_HUMAN	P55210	Caspase-7, Human	15.1	0.30	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)	2.84	7.7	-20.45	0	9	0	108	507.568	8	↓ MOL2 SDF SMILES Flexibase

13676504

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	4	0.33	Binding ≤ 10μM
CASP7-1-E	Caspase-7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	23	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP3_HUMAN	P42574	Caspase-3, Human	4.4	0.32	Binding ≤ 1μM
CASP7_HUMAN	P55210	Caspase-7, Human	23.3	0.30	Binding ≤ 1μM
CASP3_HUMAN	P42574	Caspase-3, Human	4.4	0.32	Binding ≤ 10μM
CASP7_HUMAN	P55210	Caspase-7, Human	23.3	0.30	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)	3.22	9.42	-20.1	0	8	0	99	523.636	8	↓ MOL2 SDF SMILES Flexibase

13676506

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	8	0.32	Binding ≤ 10μM
CASP7-1-E	Caspase-7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	15	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP3_HUMAN	P42574	Caspase-3, Human	8.4	0.32	Binding ≤ 1μM
CASP7_HUMAN	P55210	Caspase-7, Human	15.1	0.31	Binding ≤ 1μM
CASP3_HUMAN	P42574	Caspase-3, Human	8.4	0.32	Binding ≤ 10μM
CASP7_HUMAN	P55210	Caspase-7, Human	15.1	0.31	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)	2.95	8.61	-22.04	0	8	0	99	495.532	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 223318
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 = 223318 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=223318&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": "223318"        

    });
</script>

ZINC 12

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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