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

36144114

Analogs

40567752
34874583

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
AKT3-2-E	Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1500	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AKT3_HUMAN	Q9Y243	Serine/threonine-protein Kinase AKT3, Human	1500	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)	4.96	10.46	-12.19	2	5	0	67	421.353	7	↓ MOL2 SDF SMILES Flexibase

36144116

Analogs

36144119

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
AKT3-2-E	Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1000	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AKT3_HUMAN	Q9Y243	Serine/threonine-protein Kinase AKT3, Human	1000	0.30	Binding ≤ 1μM
AKT3_HUMAN	Q9Y243	Serine/threonine-protein Kinase AKT3, Human	1000	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)	5.26	10.89	-10.92	2	5	0	67	435.38	7	↓ MOL2 SDF SMILES Flexibase

36144119

Analogs

36144116

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
AKT3-2-E	Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1000	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AKT3_HUMAN	Q9Y243	Serine/threonine-protein Kinase AKT3, Human	1000	0.30	Binding ≤ 1μM
AKT3_HUMAN	Q9Y243	Serine/threonine-protein Kinase AKT3, Human	1000	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)	5.26	10.88	-10.99	2	5	0	67	435.38	7	↓ MOL2 SDF SMILES Flexibase

36144123

Analogs

34874583

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
AKT3-2-E	Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	990	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AKT3_HUMAN	Q9Y243	Serine/threonine-protein Kinase AKT3, Human	990	0.32	Binding ≤ 1μM
AKT3_HUMAN	Q9Y243	Serine/threonine-protein Kinase AKT3, Human	990	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)	4.59	9.63	-12.64	2	5	0	67	407.326	6	↓ MOL2 SDF SMILES Flexibase

36144125

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AKT3-2-E	Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	2400	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AKT3_HUMAN	Q9Y243	Serine/threonine-protein Kinase AKT3, Human	2400	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)	4.44	10.74	-16.29	2	7	0	93	465.362	8	↓ MOL2 SDF SMILES Flexibase

36144129

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
AKT3-2-E	Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	27	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AKT3_HUMAN	Q9Y243	Serine/threonine-protein Kinase AKT3, Human	27	0.37	Binding ≤ 1μM
AKT3_HUMAN	Q9Y243	Serine/threonine-protein Kinase AKT3, Human	27	0.37	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	8.86	-57.03	5	6	1	95	451.403	8	↓ MOL2 SDF SMILES Flexibase

36144135

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
AKT3-2-E	Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	11	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AKT3_HUMAN	Q9Y243	Serine/threonine-protein Kinase AKT3, Human	11	0.37	Binding ≤ 1μM
AKT3_HUMAN	Q9Y243	Serine/threonine-protein Kinase AKT3, Human	11	0.37	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)	4.61	12.5	-52.62	3	6	1	71	465.43	8	↓ MOL2 SDF SMILES Flexibase

36144137

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
AKT3-2-E	Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	2800	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AKT3_HUMAN	Q9Y243	Serine/threonine-protein Kinase AKT3, Human	2800	0.29	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)	1.90	7.26	-64.18	5	6	1	95	423.349	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	6.81	-11.7	4	6	0	93	422.341	6	↓ MOL2 SDF SMILES Flexibase

36144140

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
AKT3-2-E	Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	820	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AKT3_HUMAN	Q9Y243	Serine/threonine-protein Kinase AKT3, Human	820	0.32	Binding ≤ 1μM
AKT3_HUMAN	Q9Y243	Serine/threonine-protein Kinase AKT3, Human	820	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)	4.92	10.57	-14.01	2	5	0	67	421.353	6	↓ MOL2 SDF SMILES Flexibase

36144149

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
AKT3-2-E	Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	3000	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AKT3_HUMAN	Q9Y243	Serine/threonine-protein Kinase AKT3, Human	3000	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)	3.47	8.77	-13.5	2	5	0	67	356.426	6	↓ MOL2 SDF SMILES Flexibase

36144154

Analogs

34874583

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
AKT3-2-E	Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	5400	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AKT3_HUMAN	Q9Y243	Serine/threonine-protein Kinase AKT3, Human	5400	0.29	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)	3.96	9.22	-12.74	2	5	0	67	372.881	6	↓ MOL2 SDF SMILES Flexibase

36144159

Analogs

36144162

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
AKT3-2-E	Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	660	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AKT3_HUMAN	Q9Y243	Serine/threonine-protein Kinase AKT3, Human	660	0.32	Binding ≤ 1μM
AKT3_HUMAN	Q9Y243	Serine/threonine-protein Kinase AKT3, Human	660	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)	4.91	10.22	-11.22	2	5	0	67	421.353	6	↓ MOL2 SDF SMILES Flexibase

36144162

Analogs

36144159

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
AKT3-2-E	Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	660	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AKT3_HUMAN	Q9Y243	Serine/threonine-protein Kinase AKT3, Human	660	0.32	Binding ≤ 1μM
AKT3_HUMAN	Q9Y243	Serine/threonine-protein Kinase AKT3, Human	660	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)	4.91	10.2	-11.19	2	5	0	67	421.353	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 68817
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 = 68817 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=68817&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": "68817"        

    });
</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

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