ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

37827804

Analogs

35701058
35701055
35699261
35699259
35701061

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)	1.59	7.05	-58.58	0	5	-1	74	290.217	6	↓ MOL2 SDF SMILES Flexibase

37827805

Analogs

35701058
35701055
35699261
35699259
35701061

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)	1.59	7.07	-48.5	0	5	-1	74	290.217	6	↓ MOL2 SDF SMILES Flexibase

37827806

Analogs

35701058
35701055
35699261
35699259
35701061

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)	1.59	7.11	-50.49	0	5	-1	74	290.217	6	↓ MOL2 SDF SMILES Flexibase

37827807

Analogs

35701058
35701055
35699261
35699259
35701061

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)	1.59	7.01	-49.54	0	5	-1	74	290.217	6	↓ MOL2 SDF SMILES Flexibase

37831582

Analogs

35701055
35701058
35701061

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)	1.04	6.68	-54.27	0	5	-1	74	236.247	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.04	5.31	-14.73	1	5	0	71	237.255	5	↓ MOL2 SDF SMILES Flexibase

37831583

Analogs

35701055
35701058
35701061

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)	1.04	6.91	-50.41	0	5	-1	74	236.247	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.04	4.91	-10.4	1	5	0	71	237.255	5	↓ MOL2 SDF SMILES Flexibase

37831584

Analogs

35701055
35701058
35701061

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)	1.04	6.86	-49.64	0	5	-1	74	236.247	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.04	4.87	-9.8	1	5	0	71	237.255	5	↓ MOL2 SDF SMILES Flexibase

37831585

Analogs

35701055
35701058
35701061

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)	1.04	6.76	-55.39	0	5	-1	74	236.247	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.04	4.85	-13.53	1	5	0	71	237.255	5	↓ MOL2 SDF SMILES Flexibase

37833759

Analogs

35699259
35699261
35699263
35699285
35699279

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)	1.56	8.65	-60.05	0	5	-1	74	264.301	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.56	6.31	-14.54	1	5	0	71	265.309	5	↓ MOL2 SDF SMILES Flexibase

37833760

Analogs

35699259
35699261
35699263
35699285
35699279

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)	1.56	8.13	-48.27	0	5	-1	74	264.301	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.56	6.14	-9.15	1	5	0	71	265.309	5	↓ MOL2 SDF SMILES Flexibase

37833761

Analogs

35699259
35699261
35699263
35699285
35699279

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)	1.56	8.08	-51.99	0	5	-1	74	264.301	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.56	6.08	-10.26	1	5	0	71	265.309	5	↓ MOL2 SDF SMILES Flexibase

37833762

Analogs

35699259
35699261
35699263
35699285
35699279

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)	1.56	8.72	-64.52	0	5	-1	74	264.301	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.56	6.22	-14.77	1	5	0	71	265.309	5	↓ MOL2 SDF SMILES Flexibase

37834940

Analogs

40515268
41382081
41382084

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)	1.60	6.57	-48.86	0	5	-1	74	301.116	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	4.64	-13.03	1	5	0	71	302.124	4	↓ MOL2 SDF SMILES Flexibase

37834941

Analogs

40515268
41382081
41382084

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)	1.60	6.66	-48.09	0	5	-1	74	301.116	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	4.67	-9.43	1	5	0	71	302.124	4	↓ MOL2 SDF SMILES Flexibase

37834942

Analogs

40515268
41382081
41382084

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)	1.60	6.66	-46.95	0	5	-1	74	301.116	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	4.66	-8.71	1	5	0	71	302.124	4	↓ MOL2 SDF SMILES Flexibase

37834943

Analogs

40515268
41382081
41382084

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)	1.60	6.57	-52.65	0	5	-1	74	301.116	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	4.61	-12.83	1	5	0	71	302.124	4	↓ MOL2 SDF SMILES Flexibase

37835768

Analogs

35701055
35701058
35701061
35123290
35123294

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)	0.13	7.17	-50.48	0	6	-1	97	261.257	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.13	5.8	-17.17	1	6	0	95	262.265	6	↓ MOL2 SDF SMILES Flexibase

37835769

Analogs

35701055
35701058
35701061
35123290
35123294

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)	0.13	7.41	-54.68	0	6	-1	97	261.257	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.13	5.41	-16.09	1	6	0	95	262.265	6	↓ MOL2 SDF SMILES Flexibase

37835770

Analogs

35701055
35701058
35701061
35123290
35123294

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)	0.13	7.34	-52.36	0	6	-1	97	261.257	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.13	5.35	-14.47	1	6	0	95	262.265	6	↓ MOL2 SDF SMILES Flexibase

37835771

Analogs

35701055
35701058
35701061
35123290
35123294

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)	0.13	7.26	-58.46	0	6	-1	97	261.257	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.13	5.33	-17.89	1	6	0	95	262.265	6	↓ MOL2 SDF SMILES Flexibase

37835889

Analogs

35699259
35699261
35699263
34926437
34926438

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)	0.92	8.8	-65.07	1	6	0	78	294.351	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.92	7.43	-54.25	2	6	1	75	295.359	7	↓ MOL2 SDF SMILES Flexibase

37835890

Analogs

35699259
35699261
35699263
34926437
34926438

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)	0.92	9.03	-71.63	1	6	0	78	294.351	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.92	7.04	-49.85	2	6	1	75	295.359	7	↓ MOL2 SDF SMILES Flexibase

37835891

Analogs

35699259
35699261
35699263
34926437
34926438

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)	0.92	8.97	-67.09	1	6	0	78	294.351	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.92	6.98	-47.13	2	6	1	75	295.359	7	↓ MOL2 SDF SMILES Flexibase

37835892

Analogs

35699259
35699261
35699263
34926437
34926438

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)	0.92	8.89	-76.89	1	6	0	78	294.351	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.92	6.97	-54.44	2	6	1	75	295.359	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 295262
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 = 295262 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=295262&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": "295262"        

    });
</script>

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