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

35497640

Analogs

35497642
35497644
35497645

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	7.82	-42.05	2	3	1	35	290.408	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	6.99	-6.84	1	3	0	30	289.4	3	↓ MOL2 SDF SMILES Flexibase

35497642

Analogs

35497644
35497645
35497640

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	7.84	-45.17	2	3	1	35	290.408	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	6.83	-5.27	1	3	0	30	289.4	3	↓ MOL2 SDF SMILES Flexibase

35497644

Analogs

35497645
35497640
35497642

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	7.88	-44.86	2	3	1	35	290.408	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	6.98	-6.03	1	3	0	30	289.4	3	↓ MOL2 SDF SMILES Flexibase

35497645

Analogs

35497640
35497642
35497644

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	7.82	-42.42	2	3	1	35	290.408	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	6.87	-6.07	1	3	0	30	289.4	3	↓ MOL2 SDF SMILES Flexibase

35502189

Analogs

35502190
35502191
35502192
35559556
35559559

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)	4.01	7.49	-41.36	2	3	1	35	331.244	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.01	6.5	-3.96	1	3	0	30	330.236	3	↓ MOL2 SDF SMILES Flexibase

35502190

Analogs

35502191
35502192
35559556
35559559
35559563

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)	4.01	7.24	-42.75	2	3	1	35	331.244	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.01	6.58	-4.59	1	3	0	30	330.236	3	↓ MOL2 SDF SMILES Flexibase

35502191

Analogs

35502192
35559556
35559559
35559563
35559566

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)	4.01	7.05	-42.65	2	3	1	35	331.244	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.01	6.47	-4.07	1	3	0	30	330.236	3	↓ MOL2 SDF SMILES Flexibase

35502192

Analogs

35559556
35559559
35559563
35559566
35502189

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)	4.01	7.46	-41.6	2	3	1	35	331.244	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.01	6.64	-4.52	1	3	0	30	330.236	3	↓ MOL2 SDF SMILES Flexibase

35502838

Analogs

35502840
35502843
35502845

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)	4.28	7.69	-41.08	2	3	1	35	420.146	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.28	6.71	-4	1	3	0	30	419.138	3	↓ MOL2 SDF SMILES Flexibase

35502840

Analogs

35502843
35502845
35502838

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)	4.28	7.42	-42.46	2	3	1	35	420.146	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.28	6.79	-4.53	1	3	0	30	419.138	3	↓ MOL2 SDF SMILES Flexibase

35502843

Analogs

35502845
35502838
35502840

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)	4.28	7.25	-42.35	2	3	1	35	420.146	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.28	6.67	-4.01	1	3	0	30	419.138	3	↓ MOL2 SDF SMILES Flexibase

35502845

Analogs

35502838
35502840
35502843

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)	4.28	7.65	-41.4	2	3	1	35	420.146	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.28	6.83	-4.55	1	3	0	30	419.138	3	↓ MOL2 SDF SMILES Flexibase

37379562

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)	1.76	5.85	-48.07	3	3	1	46	317.217	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	5.59	-4.32	2	3	0	44	316.209	2	↓ MOL2 SDF SMILES Flexibase

37379566

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)	1.76	5.86	-52.97	3	3	1	46	317.217	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	5.57	-4.46	2	3	0	44	316.209	2	↓ MOL2 SDF SMILES Flexibase

37379569

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)	1.76	5.81	-52.62	3	3	1	46	317.217	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	5.5	-5.35	2	3	0	44	316.209	2	↓ MOL2 SDF SMILES Flexibase

37379572

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)	1.76	5.84	-47.28	3	3	1	46	317.217	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	5.51	-4.63	2	3	0	44	316.209	2	↓ MOL2 SDF SMILES Flexibase

37380484

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	6.04	-47.77	3	3	1	46	406.119	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	5.72	-4.78	2	3	0	44	405.111	2	↓ MOL2 SDF SMILES Flexibase

37380487

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	6.08	-52.63	3	3	1	46	406.119	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	5.77	-5.21	2	3	0	44	405.111	2	↓ MOL2 SDF SMILES Flexibase

37380490

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	6.03	-52.31	3	3	1	46	406.119	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	5.73	-4.39	2	3	0	44	405.111	2	↓ MOL2 SDF SMILES Flexibase

37380493

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	6.04	-46.91	3	3	1	46	406.119	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	5.76	-4.22	2	3	0	44	405.111	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17412
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 = 17412 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=17412&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": "17412"        

    });
</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

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results