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

35016626

Analogs

35016628

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)	1.88	6.8	-33.02	1	4	-1	57	313.399	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	7.9	-10.6	2	4	0	50	314.407	6	↓ MOL2 SDF SMILES Flexibase

35016628

Analogs

35016626

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)	1.88	6.8	-33.05	1	4	-1	57	313.399	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	7.9	-10.63	2	4	0	50	314.407	6	↓ MOL2 SDF SMILES Flexibase

35016660

Analogs

35016662

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)	2.81	7.46	-33.71	1	4	-1	57	392.295	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.56	8.57	-10.77	2	4	0	50	393.303	6	↓ MOL2 SDF SMILES Flexibase

35016662

Analogs

35016660

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)	2.81	7.46	-33.86	1	4	-1	57	392.295	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.56	8.57	-10.94	2	4	0	50	393.303	6	↓ MOL2 SDF SMILES Flexibase

35016676

Analogs

35016678

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)	1.43	6.09	-33.44	1	4	-1	57	299.372	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	7.41	-12.27	2	4	0	50	300.38	6	↓ MOL2 SDF SMILES Flexibase

35016678

Analogs

35016676

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)	1.43	6.08	-33.48	1	4	-1	57	299.372	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	7.4	-12.32	2	4	0	50	300.38	6	↓ MOL2 SDF SMILES Flexibase

35016690

Analogs

35016692

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)	2.17	6.93	-34.57	1	4	-1	57	331.389	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	8.03	-11.41	2	4	0	50	332.397	6	↓ MOL2 SDF SMILES Flexibase

35016692

Analogs

35016690

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)	2.17	6.93	-34.87	1	4	-1	57	331.389	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	8.03	-11.62	2	4	0	50	332.397	6	↓ MOL2 SDF SMILES Flexibase

35016706

Analogs

35016708

Draw Identity 99% 90% 80% 70%

Popular Name: O4-ethyl O4-ethyl

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)	1.82	8.01	-34.05	1	6	-1	83	353.445	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	7.14	-105.08	0	6	-2	83	352.437	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	8.87	-14.17	2	6	0	77	354.453	8	↓ MOL2 SDF SMILES Flexibase

35016708

Analogs

35016706

Draw Identity 99% 90% 80% 70%

Popular Name: O4-ethyl O4-ethyl

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)	1.82	8.19	-37.77	1	6	-1	83	353.445	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	7.32	-113.41	0	6	-2	83	352.437	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	8.87	-14.11	2	6	0	77	354.453	8	↓ MOL2 SDF SMILES Flexibase

35016755

Analogs

35016757
35016759
35016761

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)	3.18	7.97	-35.41	1	4	-1	57	406.322	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	8.73	-10.48	2	4	0	50	407.33	6	↓ MOL2 SDF SMILES Flexibase

35016757

Analogs

35016759
35016761
35016755

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)	3.18	8.05	-35.62	1	4	-1	57	406.322	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	9.13	-10.52	2	4	0	50	407.33	6	↓ MOL2 SDF SMILES Flexibase

35016759

Analogs

35016761
35016755
35016757

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)	3.18	8.18	-33.93	1	4	-1	57	406.322	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	9.25	-10.87	2	4	0	50	407.33	6	↓ MOL2 SDF SMILES Flexibase

35016761

Analogs

35016755
35016757
35016759

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)	3.18	8.01	-33.57	1	4	-1	57	406.322	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	9.08	-10.24	2	4	0	50	407.33	6	↓ MOL2 SDF SMILES Flexibase

35016763

Analogs

35016765

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)	1.96	7.76	-37.12	1	7	-1	103	358.396	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	8.86	-17.1	2	7	0	96	359.404	7	↓ MOL2 SDF SMILES Flexibase

35016765

Analogs

35016763

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)	1.96	7.76	-37.47	1	7	-1	103	358.396	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	8.86	-17.33	2	7	0	96	359.404	7	↓ MOL2 SDF SMILES Flexibase

35016807

Analogs

35016809

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)	1.86	6.18	-35.2	1	5	-1	66	343.425	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	7.28	-11.84	2	5	0	60	344.433	7	↓ MOL2 SDF SMILES Flexibase

35016809

Analogs

35016807

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)	1.86	6.18	-34.9	1	5	-1	66	343.425	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	7.28	-11.68	2	5	0	60	344.433	7	↓ MOL2 SDF SMILES Flexibase

35016871

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)	1.52	6.11	-34.95	1	4	-1	57	299.372	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	7.17	-12.51	2	4	0	50	300.38	6	↓ MOL2 SDF SMILES Flexibase

35016908

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)	0.59	2.74	-37.89	2	5	-1	77	297.381	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	3.68	-14.34	3	5	0	71	298.389	6	↓ MOL2 SDF SMILES Flexibase

35016944

Analogs

35016946

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)	2.19	7.31	-32.51	1	4	-1	57	329.854	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	8.42	-10.33	2	4	0	50	330.862	6	↓ MOL2 SDF SMILES Flexibase

35016946

Analogs

35016944

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)	2.19	7.31	-32.56	1	4	-1	57	329.854	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	8.42	-10.33	2	4	0	50	330.862	6	↓ MOL2 SDF SMILES Flexibase

35016961

Analogs

35016963

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)	2.15	6.88	-33.96	1	4	-1	57	331.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	6.07	-106.1	0	4	-2	57	330.381	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	7.14	-40.29	1	4	-1	51	331.389	6	↓ MOL2 SDF SMILES Flexibase

35016963

Analogs

35016961

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)	2.15	6.9	-34.25	1	4	-1	57	331.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	6.04	-103.85	0	4	-2	57	330.381	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	7.07	-36.5	1	4	-1	51	331.389	6	↓ MOL2 SDF SMILES Flexibase

35017079

Analogs

35017081

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)	1.65	7.62	-37.7	1	6	-1	83	353.445	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	8.73	-13.65	2	6	0	77	354.453	8	↓ MOL2 SDF SMILES Flexibase

35017081

Analogs

35017079

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)	1.65	7.62	-37.58	1	6	-1	83	353.445	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	8.73	-13.57	2	6	0	77	354.453	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14752
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 = 14752 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14752&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": "14752"        

    });
</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

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations