ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

37084016

Analogs

37834043
37834044
37834045
37834046
37835821

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)	1.97	7.98	-50.03	0	4	-1	60	250.318	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	5.94	-8.4	1	4	0	58	251.326	3	↓ MOL2 SDF SMILES Flexibase

37084017

Analogs

37834043
37834044
37834045
37834046
37835821

Draw Identity 99% 90% 80% 70%

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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)	1.97	8.71	-55.93	0	4	-1	60	250.318	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	6.73	-11.47	1	4	0	58	251.326	3	↓ MOL2 SDF SMILES Flexibase

37084018

Analogs

37834043
37834044
37834045
37834046
37835821

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)	1.97	7.92	-58.67	0	4	-1	60	250.318	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	6.37	-9.66	1	4	0	58	251.326	3	↓ MOL2 SDF SMILES Flexibase

37084019

Analogs

37834043
37834044
37834045
37834046
37835821

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)	1.97	7.99	-46.95	0	4	-1	60	250.318	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	5.87	-7.95	1	4	0	58	251.326	3	↓ MOL2 SDF SMILES Flexibase

37832337

Analogs

34994218
34994219
34994220
34994221
35123397

Draw Identity 99% 90% 80% 70%

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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)	0.70	5.72	-67.94	2	6	-1	104	293.343	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.70	3.61	-17.07	3	6	0	101	294.351	5	↓ MOL2 SDF SMILES Flexibase

37832338

Analogs

34994218
34994219
34994220
34994221
35123397

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)	0.70	4.96	-53.02	2	6	-1	104	293.343	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.70	3.84	-17.98	3	6	0	101	294.351	5	↓ MOL2 SDF SMILES Flexibase

37832339

Analogs

34994218
34994219
34994220
34994221
35123397

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)	0.70	5.11	-62.16	2	6	-1	104	293.343	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.70	3.74	-14.18	3	6	0	101	294.351	5	↓ MOL2 SDF SMILES Flexibase

37832340

Analogs

34994218
34994219
34994220
34994221
35123397

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)	0.70	5.05	-47.26	2	6	-1	104	293.343	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.70	2.92	-12.68	3	6	0	101	294.351	5	↓ MOL2 SDF SMILES Flexibase

37834043

Analogs

37084016
37084017
37084018
37084019
35765707

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)	2.62	9.14	-48.25	0	4	-1	60	276.356	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.62	7.15	-8.44	1	4	0	58	277.364	5	↓ MOL2 SDF SMILES Flexibase

37834044

Analogs

37084016
37084017
37084018
37084019
35765707

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)	2.62	9.88	-57.64	0	4	-1	60	276.356	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.62	7.94	-9.51	1	4	0	58	277.364	5	↓ MOL2 SDF SMILES Flexibase

37834045

Analogs

37084016
37084017
37084018
37084019
35765707

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)	2.62	9.27	-64.02	0	4	-1	60	276.356	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.62	7.95	-10.02	1	4	0	58	277.364	5	↓ MOL2 SDF SMILES Flexibase

37834046

Analogs

37084016
37084017
37084018
37084019
35765707

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)	2.62	9.21	-47.83	0	4	-1	60	276.356	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.62	7.22	-7.22	1	4	0	58	277.364	5	↓ MOL2 SDF SMILES Flexibase

37835821

Analogs

35765711
37084019
37084018
35765710
35765709

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)	1.34	6.53	-52.72	1	5	-1	81	280.344	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.34	4.32	-10.21	2	5	0	78	281.352	5	↓ MOL2 SDF SMILES Flexibase

37835822

Analogs

Draw Identity 99% 90% 80% 70%

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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)	1.34	7.19	-57.11	1	5	-1	81	280.344	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.34	4.94	-11.36	2	5	0	78	281.352	5	↓ MOL2 SDF SMILES Flexibase

37835823

Analogs

35765711
37084019
37084018
35765710
35765709

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)	1.34	6.53	-65.92	1	5	-1	81	280.344	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.34	4.93	-12.76	2	5	0	78	281.352	5	↓ MOL2 SDF SMILES Flexibase

37835824

Analogs

35765711
37084019
37084018
35765710
35765709

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)	1.34	6.53	-49.85	1	5	-1	81	280.344	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.34	3.78	-9.28	2	5	0	78	281.352	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 139674
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 = 139674 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=139674&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": "139674"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results