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

52538333

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	4.28	8.78	-39.06	1	5	-1	74	385.49	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.32	7.98	-116.87	0	5	-2	74	384.482	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.36	10.98	-10.11	2	5	0	67	386.498	6	↓ MOL2 SDF SMILES Flexibase

52538334

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	4.28	8.8	-38.98	1	5	-1	74	385.49	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.32	7.99	-116.79	0	5	-2	74	384.482	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.36	10.88	-10.47	2	5	0	67	386.498	6	↓ MOL2 SDF SMILES Flexibase

52538473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	3.36	7.35	-38.87	1	5	-1	74	357.436	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.40	6.55	-115.95	0	5	-2	74	356.428	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	9.38	-10.52	2	5	0	67	358.444	5	↓ MOL2 SDF SMILES Flexibase

52538474

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	3.36	7.36	-38.89	1	5	-1	74	357.436	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.40	6.53	-115.95	0	5	-2	74	356.428	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	9.36	-10.83	2	5	0	67	358.444	5	↓ MOL2 SDF SMILES Flexibase

52538481

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	3.81	8.02	-39.27	1	5	-1	74	371.463	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.85	7.21	-116.88	0	5	-2	74	370.455	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	10.22	-10.29	2	5	0	67	372.471	5	↓ MOL2 SDF SMILES Flexibase

52538482

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	3.81	8.03	-39.14	1	5	-1	74	371.463	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.85	7.22	-116.91	0	5	-2	74	370.455	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	10.12	-10.6	2	5	0	67	372.471	5	↓ MOL2 SDF SMILES Flexibase

52538483

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	3.48	7.19	-41.07	1	5	-1	74	375.426	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	6.4	-118.82	0	5	-2	74	374.418	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	9.58	-11.83	2	5	0	67	376.434	5	↓ MOL2 SDF SMILES Flexibase

52538484

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	3.48	7.37	-39.14	1	5	-1	74	375.426	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	6.58	-116.85	0	5	-2	74	374.418	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	9.51	-11.36	2	5	0	67	376.434	5	↓ MOL2 SDF SMILES Flexibase

69903085

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	4.16	7.98	-35.19	1	5	-1	74	391.881	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	7.17	-110.04	0	5	-2	74	390.873	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	10.01	-9.83	2	5	0	67	392.889	5	↓ MOL2 SDF SMILES Flexibase

69903087

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	4.16	7.97	-35.16	1	5	-1	74	391.881	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	7.15	-110	0	5	-2	74	390.873	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	9.97	-10.11	2	5	0	67	392.889	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 253017
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 = 253017 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=253017&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": "253017"        

    });
</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

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results