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

19435460

Analogs

36189998
36190001
36190003
36190005
37821680

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)	2.50	4.63	-39.19	2	4	1	40	266.409	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	3.45	-8.89	1	4	0	36	265.401	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	6.89	-95.42	3	4	2	41	267.417	2	↓ MOL2 SDF SMILES Flexibase

19435462

Analogs

36189998
36190001
36190003
36190005
37816788

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)	2.50	4.52	-41.09	2	4	1	40	266.409	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	3.33	-6.27	1	4	0	36	265.401	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	6.78	-98.64	3	4	2	41	267.417	2	↓ MOL2 SDF SMILES Flexibase

19435464

Analogs

36189998
36190001
36190003
36190005
37816788

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)	2.50	4.46	-38.56	2	4	1	40	266.409	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	3.23	-9.09	1	4	0	36	265.401	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	6.71	-95.28	3	4	2	41	267.417	2	↓ MOL2 SDF SMILES Flexibase

19435466

Analogs

36189998
36190001
36190003
36190005
37816788

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)	2.50	4.42	-38.08	2	4	1	40	266.409	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	3.14	-6.29	1	4	0	36	265.401	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	6.69	-96.18	3	4	2	41	267.417	2	↓ MOL2 SDF SMILES Flexibase

55077868

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)	3.34	5.93	-37.58	2	4	1	40	294.463	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	4.85	-8.1	1	4	0	36	293.455	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	7.8	-94.85	3	4	2	41	295.471	3	↓ MOL2 SDF SMILES Flexibase

55077869

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)	3.34	5.99	-37.65	2	4	1	40	294.463	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	4.9	-7.99	1	4	0	36	293.455	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	7.82	-94.23	3	4	2	41	295.471	3	↓ MOL2 SDF SMILES Flexibase

55077873

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)	3.34	5.9	-34.21	2	4	1	40	294.463	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	4.66	-5.77	1	4	0	36	293.455	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	7.77	-92.76	3	4	2	41	295.471	3	↓ MOL2 SDF SMILES Flexibase

55077876

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)	3.34	5.94	-34.07	2	4	1	40	294.463	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	4.72	-5.69	1	4	0	36	293.455	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	7.78	-93.2	3	4	2	41	295.471	3	↓ MOL2 SDF SMILES Flexibase

48946167

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)	3.31	5.37	-37.83	2	4	1	40	294.463	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	7.45	-92.59	3	4	2	41	295.471	2	↓ MOL2 SDF SMILES Flexibase

48946168

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)	3.31	5.33	-34.24	2	4	1	40	294.463	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	7.4	-91.82	3	4	2	41	295.471	2	↓ MOL2 SDF SMILES Flexibase

48946169

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)	3.31	5.18	-36.76	2	4	1	40	294.463	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	7.26	-92.42	3	4	2	41	295.471	2	↓ MOL2 SDF SMILES Flexibase

48946170

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)	3.31	5.16	-36.02	2	4	1	40	294.463	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	7.21	-92.55	3	4	2	41	295.471	2	↓ MOL2 SDF SMILES Flexibase

37716153

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)	1.49	5.04	-44.28	2	5	1	57	280.392	1	↓ MOL2 SDF SMILES Flexibase

37716154

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)	1.49	5.02	-46.6	2	5	1	57	280.392	1	↓ MOL2 SDF SMILES Flexibase

37716155

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)	1.49	4.87	-43.64	2	5	1	57	280.392	1	↓ MOL2 SDF SMILES Flexibase

37716156

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)	1.49	4.91	-49.26	2	5	1	57	280.392	1	↓ MOL2 SDF SMILES Flexibase

37821680

Analogs

19435460
19435462
19435464

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)	3.25	6.24	-37.76	2	4	1	40	294.463	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	8.17	-96.19	3	4	2	41	295.471	3	↓ MOL2 SDF SMILES Flexibase

37821681

Analogs

19435460
19435462
19435464

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)	3.25	6.19	-34.23	2	4	1	40	294.463	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	8.13	-95.6	3	4	2	41	295.471	3	↓ MOL2 SDF SMILES Flexibase

37821682

Analogs

19435460
19435462
19435464

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)	3.25	6.04	-36.78	2	4	1	40	294.463	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	7.97	-96.02	3	4	2	41	295.471	3	↓ MOL2 SDF SMILES Flexibase

37821683

Analogs

19435460
19435462
19435464

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)	3.25	6.02	-36.01	2	4	1	40	294.463	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	7.93	-96.18	3	4	2	41	295.471	3	↓ MOL2 SDF SMILES Flexibase

37822766

Analogs

19435460
19435462
19435464

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)	2.29	5.02	-40.7	2	4	1	40	276.404	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	7.28	-98.39	3	4	2	41	277.412	2	↓ MOL2 SDF SMILES Flexibase

37822767

Analogs

19435460
19435462
19435464

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)	2.29	4.91	-36.89	2	4	1	40	276.404	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	7.15	-96.48	3	4	2	41	277.412	2	↓ MOL2 SDF SMILES Flexibase

37822768

Analogs

19435460
19435462
19435464

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)	2.29	4.82	-39.63	2	4	1	40	276.404	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	7.08	-98.18	3	4	2	41	277.412	2	↓ MOL2 SDF SMILES Flexibase

37822769

Analogs

19435460
19435462
19435464

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)	2.29	4.8	-39.05	2	4	1	40	276.404	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	7.04	-98.39	3	4	2	41	277.412	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 47265
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 = 47265 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=47265&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": "47265"        

    });
</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