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

19441844

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)	2.52	3.48	-42.46	3	2	1	31	211.373	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	5.37	-32.01	3	2	1	30	211.373	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	5.69	-107.66	4	2	2	32	212.381	1	↓ MOL2 SDF SMILES Flexibase

37083080

Analogs

21815792
19365717

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)	3.91	7.02	-114.02	4	2	2	32	254.462	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	6.17	-45.58	3	2	1	31	253.454	3	↓ MOL2 SDF SMILES Flexibase

37083081

Analogs

21815792
19365717

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)	3.91	7.09	-120.86	4	2	2	32	254.462	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	5.48	-43.3	3	2	1	31	253.454	3	↓ MOL2 SDF SMILES Flexibase

37083292

Analogs

38202338
38971039
38971041
38971043
39134159

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)	3.39	6.94	-114.26	4	2	2	32	240.435	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	4.7	-39.58	3	2	1	31	239.427	2	↓ MOL2 SDF SMILES Flexibase

37083293

Analogs

38202338
38971039
38971041
38971043
39134159

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)	3.39	7.06	-112.92	4	2	2	32	240.435	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	4.74	-40.55	3	2	1	31	239.427	2	↓ MOL2 SDF SMILES Flexibase

62952961

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)	3.51	7.45	-119.98	4	2	2	32	254.462	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	7.2	-30.86	3	2	1	30	253.454	2	↓ MOL2 SDF SMILES Flexibase

62952962

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)	3.51	7.64	-122.04	4	2	2	32	254.462	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	7.82	-29.07	3	2	1	30	253.454	2	↓ MOL2 SDF SMILES Flexibase

62952963

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)	3.51	7.64	-122.19	4	2	2	32	254.462	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	7.53	-29.24	3	2	1	30	253.454	2	↓ MOL2 SDF SMILES Flexibase

62952964

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)	3.51	7.45	-119.93	4	2	2	32	254.462	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	7.18	-31.88	3	2	1	30	253.454	2	↓ MOL2 SDF SMILES Flexibase

62955680

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)	4.00	6.75	-30.16	2	2	1	25	254.438	2	↓ MOL2 SDF SMILES Flexibase

62955681

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)	4.00	7.07	-28.23	2	2	1	25	254.438	2	↓ MOL2 SDF SMILES Flexibase

62955682

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)	4.00	7.08	-28.59	2	2	1	25	254.438	2	↓ MOL2 SDF SMILES Flexibase

62955683

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)	4.00	7.12	-31.24	2	2	1	25	254.438	2	↓ MOL2 SDF SMILES Flexibase

69718159

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)	3.00	6.61	-115.93	4	2	2	32	226.408	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	4.65	-37.84	3	2	1	31	225.4	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	6.25	-28.37	3	2	1	30	225.4	1	↓ MOL2 SDF SMILES Flexibase

69718161

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)	3.00	6.22	-112.89	4	2	2	32	226.408	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	4.09	-41.06	3	2	1	31	225.4	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	5.91	-30.9	3	2	1	30	225.4	1	↓ MOL2 SDF SMILES Flexibase

70188775

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)	4.27	8.84	-89.07	3	2	2	21	254.462	4	↓ MOL2 SDF SMILES Flexibase

70190889

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)	4.21	8.52	-99.06	3	2	2	21	254.462	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	7.08	-29.48	2	2	1	16	253.454	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	6.47	-40.15	2	2	1	20	253.454	4	↓ MOL2 SDF SMILES Flexibase

70190890

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)	4.21	8.51	-99.03	3	2	2	21	254.462	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	6.47	-40.13	2	2	1	20	253.454	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	7.07	-29.69	2	2	1	16	253.454	4	↓ MOL2 SDF SMILES Flexibase

37240714

Analogs

37786309

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	7.72	-31.78	2	2	1	16	253.454	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.31	6.76	-35.39	2	2	1	20	253.454	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.31	8.9	-104.29	3	2	2	21	254.462	4	↓ MOL2 SDF SMILES Flexibase

37240716

Analogs

37786309

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)	3.81	6.96	-31.73	2	2	1	16	239.427	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.81	6	-34.56	2	2	1	20	239.427	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.81	8.14	-102.32	3	2	2	21	240.435	3	↓ MOL2 SDF SMILES Flexibase

37240718

Analogs

37786309

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)	3.43	6.03	-31.7	2	2	1	16	225.4	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	5.16	-35.74	2	2	1	20	225.4	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	7.29	-101.69	3	2	2	21	226.408	2	↓ MOL2 SDF SMILES Flexibase

42446408

Analogs

61819074
19807617

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)	3.97	7.69	-117.2	4	2	2	32	254.462	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.97	6.39	-45.46	3	2	1	31	253.454	3	↓ MOL2 SDF SMILES Flexibase

42446661

Analogs

42446663
42446665
42446667
61819668
23069790

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)	3.45	7.33	-118.26	4	2	2	32	240.435	2	↓ MOL2 SDF SMILES Flexibase

42446663

Analogs

42446665
42446667
61819668
42446661
23069790

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)	3.45	7.51	-120.23	4	2	2	32	240.435	2	↓ MOL2 SDF SMILES Flexibase

42446665

Analogs

42446667
61819668
42446661
42446663
23069790

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)	3.45	7.51	-120.26	4	2	2	32	240.435	2	↓ MOL2 SDF SMILES Flexibase

42446667

Analogs

61819668
42446661
42446663
42446665
23069790

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)	3.45	7.33	-118.29	4	2	2	32	240.435	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 48753
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 = 48753 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=48753&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": "48753"        

    });
</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