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

36870961

Analogs

44651794

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)	2.07	5.06	-50.04	4	3	1	56	224.287	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	4.7	-11.52	3	3	0	55	223.279	2	↓ MOL2 SDF SMILES Flexibase

36872293

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)	0.75	5.83	-53.07	4	3	1	56	238.314	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.75	5.56	-9.62	3	3	0	55	237.306	2	↓ MOL2 SDF SMILES Flexibase

36872295

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)	0.75	5.56	-46.68	4	3	1	56	238.314	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.75	5.27	-9.53	3	3	0	55	237.306	2	↓ MOL2 SDF SMILES Flexibase

36872494

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)	1.26	6.66	-52.08	4	3	1	56	252.341	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	6.35	-9.18	3	3	0	55	251.333	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	7.03	-120.1	5	3	2	58	253.349	3	↓ MOL2 SDF SMILES Flexibase

36872495

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)	1.26	6.38	-45.54	4	3	1	56	252.341	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	6.13	-8.7	3	3	0	55	251.333	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	7.03	-119	5	3	2	58	253.349	3	↓ MOL2 SDF SMILES Flexibase

36873909

Analogs

36872534
36872535
36323855

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)	1.82	7.42	-53.41	4	3	1	56	266.368	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	7.17	-9.45	3	3	0	55	265.36	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	7.8	-122.95	5	3	2	58	267.376	4	↓ MOL2 SDF SMILES Flexibase

36873910

Analogs

36872534
36872535
36323855

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)	1.82	7.14	-46.84	4	3	1	56	266.368	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	6.85	-9.35	3	3	0	55	265.36	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	7.79	-121.83	5	3	2	58	267.376	4	↓ MOL2 SDF SMILES Flexibase

36876225

Analogs

34929379
19801050

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)	2.14	7.02	-103.37	5	3	2	58	253.349	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.14	6.59	-49.39	4	3	1	56	252.341	4	↓ MOL2 SDF SMILES Flexibase

36876317

Analogs

36876337

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)	1.87	5.79	-50.53	4	3	1	56	238.314	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.87	6.24	-112.73	5	3	2	58	239.322	3	↓ MOL2 SDF SMILES Flexibase

36876742

Analogs

40424419
27109008

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)	2.92	8.58	-91.28	5	3	2	58	281.403	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	8.16	-48.65	4	3	1	56	280.395	6	↓ MOL2 SDF SMILES Flexibase

36876886

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)	2.03	7.95	-53.67	4	3	1	56	280.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	7.68	-9.38	3	3	0	55	279.387	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	8.25	-124.37	5	3	2	58	281.403	4	↓ MOL2 SDF SMILES Flexibase

36876887

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)	2.03	7.63	-46.67	4	3	1	56	280.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	7.36	-9.15	3	3	0	55	279.387	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	8.28	-122.85	5	3	2	58	281.403	4	↓ MOL2 SDF SMILES Flexibase

36877118

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)	1.50	7.01	-51.94	4	3	1	56	266.368	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	6.69	-9.04	3	3	0	55	265.36	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.50	7.49	-120.49	5	3	2	58	267.376	3	↓ MOL2 SDF SMILES Flexibase

36877120

Analogs

36872534
36872535
36323855

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)	1.50	6.62	-45.99	4	3	1	56	266.368	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	6.38	-8.47	3	3	0	55	265.36	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.50	7.6	-118.34	5	3	2	58	267.376	3	↓ MOL2 SDF SMILES Flexibase

36877301

Analogs

36877334
44651794
44651893
44651946

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)	2.45	6.93	-44.3	3	3	1	45	238.314	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.45	5.54	-9.25	2	3	0	41	237.306	3	↓ MOL2 SDF SMILES Flexibase

36877755

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)	2.00	7.63	-53.15	4	3	1	56	280.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	7.37	-9.23	3	3	0	55	279.387	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	8.24	-122.11	5	3	2	58	281.403	4	↓ MOL2 SDF SMILES Flexibase

36877757

Analogs

36872534
36872535
36323855

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)	2.00	8.35	-53.43	4	3	1	56	280.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	8.09	-8.64	3	3	0	55	279.387	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	8.11	-123.05	5	3	2	58	281.403	4	↓ MOL2 SDF SMILES Flexibase

36877759

Analogs

36872534
36872535
36323855

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)	2.00	7.26	-47.02	4	3	1	56	280.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	7.01	-9.18	3	3	0	55	279.387	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	8.12	-121.8	5	3	2	58	281.403	4	↓ MOL2 SDF SMILES Flexibase

36877761

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)	2.00	8.15	-46.54	4	3	1	56	280.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	7.87	-8.46	3	3	0	55	279.387	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	8.25	-121.1	5	3	2	58	281.403	4	↓ MOL2 SDF SMILES Flexibase

13674490

Analogs

39351733

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	9.3	-8.6	0	2	0	18	208.264	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	9.79	-36.31	1	2	1	19	209.272	1	↓ MOL2 SDF SMILES Flexibase

70204021

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)	2.41	7.8	-96.28	5	3	2	58	267.376	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	7.38	-49.49	4	3	1	56	266.368	5	↓ MOL2 SDF SMILES Flexibase

70318324

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)	2.54	7.74	-108.8	5	3	2	58	267.376	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	7.34	-52.76	4	3	1	56	266.368	4	↓ MOL2 SDF SMILES Flexibase

70318325

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)	2.54	7.74	-108.01	5	3	2	58	267.376	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	7.33	-49.39	4	3	1	56	266.368	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 118379
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 = 118379 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=118379&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": "118379"        

    });
</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

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was