ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36128007

Analogs

43424211
43424212
43424213
43424214

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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)	2.50	3.68	-47.97	3	3	1	40	255.426	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	4.99	-113.19	4	3	2	41	256.434	3	↓ MOL2 SDF SMILES Flexibase

36128009

Analogs

43424211
43424212
43424213
43424214

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)	2.50	2.68	-46.4	3	3	1	40	255.426	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	4.63	-108.36	4	3	2	41	256.434	3	↓ MOL2 SDF SMILES Flexibase

36128011

Analogs

43424211
43424212
43424213
43424214

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)	2.50	3.47	-47.57	3	3	1	40	255.426	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	5.06	-114.74	4	3	2	41	256.434	3	↓ MOL2 SDF SMILES Flexibase

36128013

Analogs

43424211
43424212
43424213
43424214

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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)	2.50	2.94	-45.89	3	3	1	40	255.426	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	4.59	-108.55	4	3	2	41	256.434	3	↓ MOL2 SDF SMILES Flexibase

36879416

Analogs

40488297
40488298
23068355
22917435

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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)	1.68	2.93	-1.41	2	3	0	38	226.364	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	4.36	-122.25	4	3	2	41	228.38	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.68	4.84	-32.39	3	3	1	40	227.372	1	↓ MOL2 SDF SMILES Flexibase

42450330

Analogs

59321892
59321896
35783558
35783560
35783468

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)	2.70	3.29	-0.93	3	3	0	40	255.426	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	4.78	-32.62	4	3	0	41	256.434	3	↓ MOL2 SDF SMILES Flexibase

42450332

Analogs

59321892
59321896
35783558
35783560
35783468

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)	2.70	3.21	-43.33	3	3	1	40	255.426	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	4.98	-120.02	4	3	2	41	256.434	3	↓ MOL2 SDF SMILES Flexibase

42450334

Analogs

59321892
59321896
35783558
35783560
35783468

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)	2.70	3.02	-1.31	3	3	0	40	255.426	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	4.81	-32.49	4	3	0	41	256.434	3	↓ MOL2 SDF SMILES Flexibase

42450336

Analogs

59321892
59321896
35783558
35783560
35783468

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)	2.70	3.47	-43.22	3	3	1	40	255.426	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	4.93	-117.95	4	3	2	41	256.434	3	↓ MOL2 SDF SMILES Flexibase

42450586

Analogs

59321882
35784305
35784301
35784061
35784064

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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)	2.19	3.46	-1.5	2	3	0	38	240.391	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	4.68	-118.51	4	3	2	41	242.407	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	5.24	-30.19	3	3	1	40	241.399	2	↓ MOL2 SDF SMILES Flexibase

42450588

Analogs

59321882
35784305
35784301
35784061
35784064

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)	2.19	3.09	-1.57	2	3	0	38	240.391	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	4.91	-110.97	4	3	2	41	242.407	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	5.22	-31.04	3	3	1	40	241.399	2	↓ MOL2 SDF SMILES Flexibase

42450590

Analogs

59321882
35784305
35784301
35784061
35784064

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)	2.19	3.2	-1.82	2	3	0	38	240.391	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	4.73	-121.14	4	3	2	41	242.407	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	5.28	-30.94	3	3	1	40	241.399	2	↓ MOL2 SDF SMILES Flexibase

42450592

Analogs

59321882
35784305
35784301
35784061
35784064

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)	2.19	3.37	-1.3	2	3	0	38	240.391	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	4.88	-111.08	4	3	2	41	242.407	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	5.2	-30.37	3	3	1	40	241.399	2	↓ MOL2 SDF SMILES Flexibase

42450714

Analogs

35784571
35784568
35784585
35784581
35784536

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)	3.48	5.31	-6.88	0	3	0	36	250.386	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.48	7.06	-38.37	1	3	1	37	251.394	2	↓ MOL2 SDF SMILES Flexibase

42450716

Analogs

35784571
35784568
35784585
35784581
35784536

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)	3.48	5.05	-6.95	0	3	0	36	250.386	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.48	6.68	-41.55	1	3	1	37	251.394	2	↓ MOL2 SDF SMILES Flexibase

42450718

Analogs

35784571
35784568
35784585
35784581
35784536

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)	3.48	5.05	-6.85	0	3	0	36	250.386	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.48	7.09	-39.1	1	3	1	37	251.394	2	↓ MOL2 SDF SMILES Flexibase

42450720

Analogs

35784571
35784568
35784585
35784581
35784536

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)	3.48	5.31	-6.44	0	3	0	36	250.386	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.48	6.65	-40.38	1	3	1	37	251.394	2	↓ MOL2 SDF SMILES Flexibase

42461269

Analogs

35774014
35774017
36322955
36322956
35774019

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)	2.08	3.09	-45.01	3	3	1	40	241.399	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	3.86	-111.65	4	3	2	41	242.407	2	↓ MOL2 SDF SMILES Flexibase

42461271

Analogs

35774014
35774017
36322955
36322956
35774019

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)	2.08	3.47	-45.05	3	3	1	40	241.399	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	3.96	-113.43	4	3	2	41	242.407	2	↓ MOL2 SDF SMILES Flexibase

42461541

Analogs

59321765
59321768
35774970
35774973
35774845

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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)	2.28	1.66	-1.38	3	3	0	40	241.399	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.28	3.64	-34.23	4	3	0	41	242.407	2	↓ MOL2 SDF SMILES Flexibase

42461886

Analogs

35775639
35775642
36326183
36326184

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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)	1.77	2.28	-1.46	2	3	0	38	226.364	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	3.45	-117.17	4	3	2	41	228.38	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.77	4.1	-29.89	3	3	1	40	227.372	1	↓ MOL2 SDF SMILES Flexibase

42461888

Analogs

35775639
35775642
36326183
36326184

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)	1.77	2.26	-1.61	2	3	0	38	226.364	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	4.01	-116.41	4	3	2	41	228.38	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.77	3.97	-28.01	3	3	1	40	227.372	1	↓ MOL2 SDF SMILES Flexibase

42462075

Analogs

35775858
35775855
36326289
36326287
35775867

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)	3.06	4.44	-7.45	0	3	0	36	236.359	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	6.09	-36.64	1	3	1	37	237.367	1	↓ MOL2 SDF SMILES Flexibase

42462077

Analogs

35775858
35775855
36326289
36326287
35775867

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)	3.06	3.12	-5.22	0	3	0	36	236.359	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	4.87	-34.49	1	3	1	37	237.367	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 30536
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 = 30536 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=30536&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": "30536"        

    });
</script>

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