ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13676477

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	10	0.34	Binding ≤ 10μM
CASP7-1-E	Caspase-7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	30	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP3_HUMAN	P42574	Caspase-3, Human	9.7	0.34	Binding ≤ 1μM
CASP7_HUMAN	P55210	Caspase-7, Human	29.5	0.32	Binding ≤ 1μM
CASP3_HUMAN	P42574	Caspase-3, Human	2800	0.24	Binding ≤ 10μM
CASP7_HUMAN	P55210	Caspase-7, Human	29.5	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)	3.58	9.48	-17.47	0	7	0	86	462.527	7	↓ MOL2 SDF SMILES Flexibase

13676479

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	23	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	23.2	0.31	Binding ≤ 1μM
CASP3_HUMAN	P42574	Caspase-3, Human	3070	0.22	Binding ≤ 10μM
CASP7_HUMAN	P55210	Caspase-7, Human	23.2	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)	3.64	8.78	-19.49	0	8	0	95	492.553	8	↓ MOL2 SDF SMILES Flexibase

13676481

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	11	0.32	Binding ≤ 10μM
CASP7-1-E	Caspase-7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	27	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP3_HUMAN	P42574	Caspase-3, Human	11.3	0.32	Binding ≤ 1μM
CASP7_HUMAN	P55210	Caspase-7, Human	26.7	0.30	Binding ≤ 1μM
CASP3_HUMAN	P42574	Caspase-3, Human	11.3	0.32	Binding ≤ 10μM
CASP7_HUMAN	P55210	Caspase-7, Human	26.7	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)	4.02	10.49	-19.23	0	7	0	86	508.621	8	↓ MOL2 SDF SMILES Flexibase

13676483

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	9	0.33	Binding ≤ 10μM
CASP7-1-E	Caspase-7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	21	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP3_HUMAN	P42574	Caspase-3, Human	8.8	0.33	Binding ≤ 1μM
CASP7_HUMAN	P55210	Caspase-7, Human	21	0.32	Binding ≤ 1μM
CASP3_HUMAN	P42574	Caspase-3, Human	8.8	0.33	Binding ≤ 10μM
CASP7_HUMAN	P55210	Caspase-7, Human	21	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)	3.75	9.6	-20.28	0	7	0	86	480.517	7	↓ MOL2 SDF SMILES Flexibase

13676486

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	9	0.33	Binding ≤ 10μM
CASP7-1-E	Caspase-7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	26	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP3_HUMAN	P42574	Caspase-3, Human	9.4	0.33	Binding ≤ 1μM
CASP7_HUMAN	P55210	Caspase-7, Human	26	0.31	Binding ≤ 1μM
CASP3_HUMAN	P42574	Caspase-3, Human	9.4	0.33	Binding ≤ 10μM
CASP7_HUMAN	P55210	Caspase-7, Human	26	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)	3.70	9.54	-22.85	0	7	0	86	480.517	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 223312
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 = 223312 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=223312&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": "223312"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results