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

2788828

Analogs

2791204

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)	3.60	11.2	-18.56	1	6	0	64	466.304	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.33	11.28	-51.2	0	6	-1	62	465.296	6	↓ MOL2 SDF SMILES Flexibase

2789796

Analogs

2790130

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)	3.33	10.73	-18.77	1	6	0	64	419.304	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.05	10.8	-51.4	0	6	-1	62	418.296	6	↓ MOL2 SDF SMILES Flexibase

2789871

Analogs

2791880

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)	2.96	10.51	-18.61	1	6	0	64	412.368	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	10.59	-52.17	0	6	-1	62	411.36	6	↓ MOL2 SDF SMILES Flexibase

2790014

Analogs

2790138

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)	3.93	11.28	-17.81	1	6	0	64	453.749	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.66	11.35	-51.73	0	6	-1	62	452.741	6	↓ MOL2 SDF SMILES Flexibase

2790082

Analogs

2791895
8493059

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)	4.41	11.86	-17.15	1	6	0	64	443.743	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.14	11.93	-50.58	0	6	-1	62	442.735	6	↓ MOL2 SDF SMILES Flexibase

2790130

Analogs

2791264
2789796

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)	3.30	10.73	-18.42	1	6	0	64	419.304	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.03	10.81	-52	0	6	-1	62	418.296	6	↓ MOL2 SDF SMILES Flexibase

2790138

Analogs

2790014

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)	3.93	11.29	-17.73	1	6	0	64	453.749	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.66	11.36	-51.8	0	6	-1	62	452.741	6	↓ MOL2 SDF SMILES Flexibase

2791204

Analogs

2791880
2792182
2788828

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)	3.69	10.84	-11.04	1	6	0	64	480.331	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.42	11.62	-50.37	0	6	-1	62	479.323	6	↓ MOL2 SDF SMILES Flexibase

2791391

Analogs

2791431

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)	4.31	12.06	-11.73	1	6	0	64	410.543	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.04	12.84	-51.27	0	6	-1	62	409.535	7	↓ MOL2 SDF SMILES Flexibase

2791431

Analogs

2791880
2792182
2791391

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)	2.36	10.15	-13.84	1	7	0	88	379.445	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	10.93	-53.12	0	7	-1	85	378.437	6	↓ MOL2 SDF SMILES Flexibase

2791703

Analogs

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)	3.08	11.61	-25.53	1	9	0	110	419.85	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.81	11.45	-55.35	0	9	-1	107	418.842	7	↓ MOL2 SDF SMILES Flexibase

2791819

Analogs

2791895

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)	3.95	11.86	-20.28	1	6	0	64	402.907	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.68	11.7	-50.83	0	6	-1	62	401.899	6	↓ MOL2 SDF SMILES Flexibase

2791880

Analogs

2792371
20258616
2789871
2791431

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)	2.86	10.64	-17.21	1	6	0	64	390.415	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	10.48	-53.21	0	6	-1	62	389.407	6	↓ MOL2 SDF SMILES Flexibase

2791895

Analogs

2790082
2791264

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)	3.57	11.39	-20.37	1	6	0	64	388.88	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.30	11.23	-50.7	0	6	-1	62	387.872	6	↓ MOL2 SDF SMILES Flexibase

2791995

Analogs

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)	3.57	11.29	-20.2	1	6	0	64	388.88	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.30	11.14	-50.76	0	6	-1	62	387.872	6	↓ MOL2 SDF SMILES Flexibase

2792368

Analogs

2791264

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)	2.85	11.65	-27.02	1	9	0	110	399.432	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	11.49	-55.13	0	9	-1	107	398.424	7	↓ MOL2 SDF SMILES Flexibase

2792397

Analogs

2792681

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)	2.94	12.47	-21.86	1	9	0	110	413.459	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	12.31	-61.29	0	9	-1	107	412.451	7	↓ MOL2 SDF SMILES Flexibase

2792730

Analogs

2793248

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)	2.94	12.47	-21.63	1	9	0	110	413.459	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	12.31	-61.13	0	9	-1	107	412.451	7	↓ MOL2 SDF SMILES Flexibase

2793085

Analogs

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)	2.94	11.76	-19.85	1	9	0	110	413.459	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	11.6	-52.43	0	9	-1	107	412.451	7	↓ MOL2 SDF SMILES Flexibase

2793192

Analogs

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)	2.66	12.08	-21.12	1	9	0	110	417.422	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	11.92	-58.41	0	9	-1	107	416.414	7	↓ MOL2 SDF SMILES Flexibase

2793239

Analogs

2792182

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)	2.56	11.37	-22.05	1	9	0	110	399.432	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	11.21	-53.8	0	9	-1	107	398.424	7	↓ MOL2 SDF SMILES Flexibase

2793434

Analogs

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)	3.17	11.93	-21.54	1	9	0	110	433.877	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.90	11.77	-55.03	0	9	-1	107	432.869	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 236348
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 = 236348 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=236348&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": "236348"        

    });
</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

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