ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36976616

Analogs

4022587
5686226

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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)	3.02	6.42	-39.66	3	3	1	46	253.41	4	↓ MOL2 SDF SMILES Flexibase

36976618

Analogs

4022587
5686226

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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)	3.02	6.29	-37.83	3	3	1	46	253.41	4	↓ MOL2 SDF SMILES Flexibase

36976840

Analogs

42863163
42863165
42863168
42863171
20055428

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)	3.57	6.03	-32.26	3	3	1	46	267.437	3	↓ MOL2 SDF SMILES Flexibase

36976842

Analogs

42863163
42863165
42863168
42863171
20055428

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)	3.57	6.48	-34.72	3	3	1	46	267.437	3	↓ MOL2 SDF SMILES Flexibase

36976844

Analogs

42863163
42863165
42863168
42863171
20055428

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)	3.57	6.44	-36.22	3	3	1	46	267.437	3	↓ MOL2 SDF SMILES Flexibase

36976846

Analogs

42863163
42863165
42863168
42863171
20055428

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)	3.57	6.57	-31.6	3	3	1	46	267.437	3	↓ MOL2 SDF SMILES Flexibase

36976848

Analogs

42579648
42579651
42579654
42579657
20055428

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)	2.49	5.13	-35.96	3	3	1	46	239.383	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	5.02	-5.21	2	3	0	41	238.375	2	↓ MOL2 SDF SMILES Flexibase

36976850

Analogs

42579648
42579651
42579654
42579657
20055428

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)	2.49	4.99	-36.23	3	3	1	46	239.383	2	↓ MOL2 SDF SMILES Flexibase

36976852

Analogs

42579648
42579651
42579654
42579657
20055428

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)	2.49	5.5	-35.56	3	3	1	46	239.383	2	↓ MOL2 SDF SMILES Flexibase

36976855

Analogs

42863163
42863165
42863168
42863171
20055428

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)	3.75	6.53	-32.73	3	3	1	46	267.437	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	6.37	-5.29	2	3	0	41	266.429	3	↓ MOL2 SDF SMILES Flexibase

36976857

Analogs

42863163
42863165
42863168
42863171
20055428

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)	3.75	6.85	-35.18	3	3	1	46	267.437	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	6.77	-5.46	2	3	0	41	266.429	3	↓ MOL2 SDF SMILES Flexibase

36976858

Analogs

42863163
42863165
42863168
42863171
20055428

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)	3.75	6.54	-36.68	3	3	1	46	267.437	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	6.42	-5.43	2	3	0	41	266.429	3	↓ MOL2 SDF SMILES Flexibase

36976860

Analogs

42863163
42863165
42863168
42863171
20055428

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)	3.75	6.31	-36.31	3	3	1	46	267.437	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	6.2	-5.48	2	3	0	41	266.429	3	↓ MOL2 SDF SMILES Flexibase

36977112

Analogs

53126756
53126758
53126760
53126761
4989207

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)	2.66	5.6	-39.77	3	3	1	46	253.41	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	5.38	-5.53	2	3	0	41	252.402	2	↓ MOL2 SDF SMILES Flexibase

36977114

Analogs

53126756
53126758
53126760
53126761
4989207

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)	2.66	5.55	-39.8	3	3	1	46	253.41	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	5.33	-5.52	2	3	0	41	252.402	2	↓ MOL2 SDF SMILES Flexibase

36977116

Analogs

53126756
53126758
53126760
53126761
4989207

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)	2.66	5.84	-39.69	3	3	1	46	253.41	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	5.68	-5.46	2	3	0	41	252.402	2	↓ MOL2 SDF SMILES Flexibase

36977118

Analogs

53126756
53126758
53126760
53126761
4989207

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)	2.66	5.89	-39.84	3	3	1	46	253.41	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	5.72	-5.44	2	3	0	41	252.402	2	↓ MOL2 SDF SMILES Flexibase

37282862

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)	1.47	3.37	-36.36	3	4	1	55	241.355	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	3.1	-5.63	2	4	0	50	240.347	3	↓ MOL2 SDF SMILES Flexibase

37282863

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)	1.47	3.28	-37.04	3	4	1	55	241.355	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	3.06	-7.33	2	4	0	50	240.347	3	↓ MOL2 SDF SMILES Flexibase

37282864

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)	1.47	3.54	-34.69	3	4	1	55	241.355	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	3.47	-5.85	2	4	0	50	240.347	3	↓ MOL2 SDF SMILES Flexibase

37282865

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)	1.47	3.64	-38.5	3	4	1	55	241.355	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	3.43	-6.32	2	4	0	50	240.347	3	↓ MOL2 SDF SMILES Flexibase

37299850

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)	1.32	4	-59.71	4	4	1	60	268.425	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	4.28	-34.88	4	4	1	60	268.425	5	↓ MOL2 SDF SMILES Flexibase

37299852

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)	1.32	1.99	-45.15	4	4	1	60	268.425	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	3.65	-31.1	4	4	1	60	268.425	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 129097
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 = 129097 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=129097&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": "129097"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was