ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

67508863

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)	1.01	3.64	-13.68	0	5	0	58	329.249	3	↓ MOL2 SDF SMILES Flexibase

67508864

Analogs

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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)	1.01	4.35	-12.82	0	5	0	58	329.249	3	↓ MOL2 SDF SMILES Flexibase

67508865

Analogs

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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)	1.01	3.67	-14.48	0	5	0	58	329.249	3	↓ MOL2 SDF SMILES Flexibase

67508866

Analogs

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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)	1.01	4.36	-15.36	0	5	0	58	329.249	3	↓ MOL2 SDF SMILES Flexibase

37828014

Analogs

36138069
36138066
36137913
36137911
36137909

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)	-0.48	3.26	-58.15	0	7	-1	104	304.344	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.48	1.64	-22.32	1	7	0	101	305.352	6	↓ MOL2 SDF SMILES Flexibase

37828015

Analogs

36138069
36138066
36137913
36137911
36137909

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)	-0.48	3.4	-63.57	0	7	-1	104	304.344	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.48	1.63	-24.41	1	7	0	101	305.352	6	↓ MOL2 SDF SMILES Flexibase

37828016

Analogs

36138069
36138066
36137913
36137911
36137909

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)	-0.48	3.42	-61.48	0	7	-1	104	304.344	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.48	1.43	-21.28	1	7	0	101	305.352	6	↓ MOL2 SDF SMILES Flexibase

37828017

Analogs

36138069
36138066
36137913
36137911
36137909

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)	-0.48	3.41	-57.97	0	7	-1	104	304.344	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.48	1.43	-20.02	1	7	0	101	305.352	6	↓ MOL2 SDF SMILES Flexibase

37828213

Analogs

36137911
36137913
36138073
36138071
36138066

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)	0.97	5.02	-68.61	0	6	-1	95	302.372	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.97	3.39	-20.88	1	6	0	92	303.38	6	↓ MOL2 SDF SMILES Flexibase

37828214

Analogs

36137911
36137913
36138073
36138071
36138066

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)	0.97	4.72	-63.63	0	6	-1	95	302.372	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.97	3.4	-19.47	1	6	0	92	303.38	6	↓ MOL2 SDF SMILES Flexibase

37828215

Analogs

36137911
36137913
36138073
36138071
36138066

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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)	0.97	5.06	-56.06	0	6	-1	95	302.372	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.97	3.07	-17.06	1	6	0	92	303.38	6	↓ MOL2 SDF SMILES Flexibase

37828216

Analogs

36137911
36137913
36138073
36138071
36138066

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)	0.97	5.09	-57.91	0	6	-1	95	302.372	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.97	3.1	-18.52	1	6	0	92	303.38	6	↓ MOL2 SDF SMILES Flexibase

37830278

Analogs

36137907
36137909
36137911
36137913
36138066

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)	-1.10	0.53	-63.29	1	7	-1	115	290.317	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.10	-0.94	-20.26	2	7	0	112	291.325	5	↓ MOL2 SDF SMILES Flexibase

37830279

Analogs

36137907
36137909
36137911
36137913
36138066

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)	-1.10	0.97	-69.74	1	7	-1	115	290.317	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.10	-0.97	-23.96	2	7	0	112	291.325	5	↓ MOL2 SDF SMILES Flexibase

37830280

Analogs

36137907
36137909
36137911
36137913
36138066

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)	-1.10	0.42	-60.83	1	7	-1	115	290.317	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.10	-1.57	-19.32	2	7	0	112	291.325	5	↓ MOL2 SDF SMILES Flexibase

37830281

Analogs

36137907
36137909
36137911
36137913
36138066

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)	-1.10	0.42	-62.54	1	7	-1	115	290.317	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.10	-1.57	-21.01	2	7	0	112	291.325	5	↓ MOL2 SDF SMILES Flexibase

37835981

Analogs

36137909
36137907
36138066
36138069
36137911

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)	-0.31	3.65	-64.91	0	6	-1	95	284.313	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.31	2.34	-24.66	1	6	0	92	285.321	4	↓ MOL2 SDF SMILES Flexibase

37835982

Analogs

36137909
36137907
36138066
36138069
36137911

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)	-0.31	3.65	-56.94	0	6	-1	95	284.313	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.31	2.34	-21.26	1	6	0	92	285.321	4	↓ MOL2 SDF SMILES Flexibase

37835983

Analogs

36137909
36137907
36138066
36138069
36137911

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)	-0.31	3.84	-55.56	0	6	-1	95	284.313	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.31	1.84	-18.67	1	6	0	92	285.321	4	↓ MOL2 SDF SMILES Flexibase

37835984

Analogs

36137909
36137907
36138066
36138069
36137911

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)	-0.31	3.84	-54.71	0	6	-1	95	284.313	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.31	1.85	-17.21	1	6	0	92	285.321	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 309140
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 = 309140 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=309140&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": "309140"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results