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

49917549

Analogs

42963555

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	5.11	10.55	-63.47	4	8	1	108	581.803	11	↓ MOL2 SDF SMILES Flexibase

49917550

Analogs

42963555

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	5.11	11.04	-66.16	4	8	1	108	581.803	11	↓ MOL2 SDF SMILES Flexibase

49917746

Analogs

42923511

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.29	10.35	-68.03	4	8	1	108	575.755	10	↓ MOL2 SDF SMILES Flexibase

56834450

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
BACE1-1-E	Beta-secretase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	50	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE1_HUMAN	P56817	Beta-secretase 1, Human	209	0.26	Binding ≤ 1μM
BACE1_HUMAN	P56817	Beta-secretase 1, Human	209	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)	2.38	7.35	-68.85	4	8	1	108	517.647	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	5.96	-22.06	3	8	0	104	516.639	10	↓ MOL2 SDF SMILES Flexibase

56834452

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
BACE1-1-E	Beta-secretase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	73	0.28	Binding ≤ 10μM
BACE2-1-E	Beta Secretase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3100	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE1_HUMAN	P56817	Beta-secretase 1, Human	118	0.27	Binding ≤ 1μM
BACE2_HUMAN	Q9Y5Z0	Beta Secretase 2, Human	3100	0.21	Binding ≤ 10μM
BACE1_HUMAN	P56817	Beta-secretase 1, Human	118	0.27	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)	2.25	6.3	-22.11	3	8	0	104	508.644	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	7.72	-65.72	4	8	1	108	509.652	9	↓ MOL2 SDF SMILES Flexibase

56834454

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
BACE1-1-E	Beta-secretase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	22	0.29	Binding ≤ 10μM
BACE2-1-E	Beta Secretase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	430	0.24	Binding ≤ 10μM
CATD-1-E	Cathepsin D (cluster #1 Of 1), Eukaryotic	Eukaryotes	5430	0.20	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE2_HUMAN	Q9Y5Z0	Beta Secretase 2, Human	430	0.24	Binding ≤ 1μM
BACE1_HUMAN	P56817	Beta-secretase 1, Human	144	0.26	Binding ≤ 1μM
BACE2_HUMAN	Q9Y5Z0	Beta Secretase 2, Human	430	0.24	Binding ≤ 10μM
BACE1_HUMAN	P56817	Beta-secretase 1, Human	144	0.26	Binding ≤ 10μM
CATD_HUMAN	P07339	Cathepsin D, Human	5430	0.20	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)	3.65	8.56	-61.47	4	8	1	108	527.711	10	↓ MOL2 SDF SMILES Flexibase

56834461

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
BACE1-1-E	Beta-secretase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	5	0.29	Binding ≤ 10μM
BACE2-1-E	Beta Secretase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	150	0.24	Binding ≤ 10μM
CATD-1-E	Cathepsin D (cluster #1 Of 1), Eukaryotic	Eukaryotes	1620	0.20	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BACE2_HUMAN	Q9Y5Z0	Beta Secretase 2, Human	150	0.24	Binding ≤ 1μM
BACE1_HUMAN	P56817	Beta-secretase 1, Human	48	0.26	Binding ≤ 1μM
BACE2_HUMAN	Q9Y5Z0	Beta Secretase 2, Human	150	0.24	Binding ≤ 10μM
BACE1_HUMAN	P56817	Beta-secretase 1, Human	48	0.26	Binding ≤ 10μM
CATD_HUMAN	P07339	Cathepsin D, Human	1620	0.20	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)	3.19	7.4	-68.22	4	9	1	117	569.748	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	6.18	-21.43	3	9	0	113	568.74	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 8763
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 = 8763 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=8763&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": "8763"        

    });
</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

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