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

58538034

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
CATK-1-E	Cathepsin K (cluster #1 Of 3), Eukaryotic	Eukaryotes	3162	0.31	Binding ≤ 10μM
CATS-1-E	Cathepsin S (cluster #1 Of 2), Eukaryotic	Eukaryotes	71	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CATS_HUMAN	P25774	Cathepsin S, Human	71	0.40	Binding ≤ 1μM
CATK_HUMAN	P43235	Cathepsin K, Human	3162	0.31	Binding ≤ 10μM
CATS_HUMAN	P25774	Cathepsin S, Human	71	0.40	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)	2.66	6.75	-20.33	1	5	0	75	346.312	4	↓ MOL2 SDF SMILES Flexibase

58538150

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
CATK-1-E	Cathepsin K (cluster #1 Of 3), Eukaryotic	Eukaryotes	776	0.29	Binding ≤ 10μM
CATS-1-E	Cathepsin S (cluster #1 Of 2), Eukaryotic	Eukaryotes	84	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CATK_HUMAN	P43235	Cathepsin K, Human	776	0.29	Binding ≤ 1μM
CATS_HUMAN	P25774	Cathepsin S, Human	41	0.36	Binding ≤ 1μM
CATS_MOUSE	O70370	Cathepsin S, Mouse	2.6	0.41	Binding ≤ 1μM
CATK_HUMAN	P43235	Cathepsin K, Human	776	0.29	Binding ≤ 10μM
CATS_HUMAN	P25774	Cathepsin S, Human	41	0.36	Binding ≤ 10μM
CATS_MOUSE	O70370	Cathepsin S, Mouse	2.6	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)	3.47	11.43	-58.47	1	6	1	68	404.416	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	8.97	-21.59	0	6	0	67	403.408	7	↓ MOL2 SDF SMILES Flexibase

58538228

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
CATS-1-E	Cathepsin S (cluster #1 Of 2), Eukaryotic	Eukaryotes	3236	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CATS_HUMAN	P25774	Cathepsin S, Human	3236	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)	2.26	6.48	-18.8	2	6	0	94	345.284	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	5.99	-35.23	1	6	-1	93	344.276	3	↓ MOL2 SDF SMILES Flexibase

58538367

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
CATK-1-E	Cathepsin K (cluster #1 Of 3), Eukaryotic	Eukaryotes	1071	0.32	Binding ≤ 10μM
CATS-1-E	Cathepsin S (cluster #1 Of 2), Eukaryotic	Eukaryotes	24	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CATS_HUMAN	P25774	Cathepsin S, Human	24	0.41	Binding ≤ 1μM
CATK_HUMAN	P43235	Cathepsin K, Human	1071	0.32	Binding ≤ 10μM
CATS_HUMAN	P25774	Cathepsin S, Human	24	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)	3.17	7.52	-21.01	1	5	0	75	360.339	5	↓ MOL2 SDF SMILES Flexibase

58538409

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
CATK-1-E	Cathepsin K (cluster #1 Of 3), Eukaryotic	Eukaryotes	5888	0.26	Binding ≤ 10μM
CATS-1-E	Cathepsin S (cluster #1 Of 2), Eukaryotic	Eukaryotes	209	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CATS_HUMAN	P25774	Cathepsin S, Human	209	0.33	Binding ≤ 1μM
CATK_HUMAN	P43235	Cathepsin K, Human	5888	0.26	Binding ≤ 10μM
CATS_HUMAN	P25774	Cathepsin S, Human	209	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)	3.20	10.79	-55.42	1	6	1	68	390.389	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	8.3	-22.02	0	6	0	67	389.381	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 188524
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 = 188524 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=188524&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": "188524"        

    });
</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