ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36129984

Analogs

44805207
44805209
44807389
44807391
44807393

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)	0.88	3.25	-6.29	1	3	0	41	183.251	4	↓ MOL2 SDF SMILES Flexibase

36129986

Analogs

44807389
44807391
44807393
44807395
44807474

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)	0.88	3.21	-6.99	1	3	0	41	183.251	4	↓ MOL2 SDF SMILES Flexibase

36129988

Analogs

44807389
44807391
44807393
44807395
44807468

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)	0.88	2.93	-10.3	1	3	0	41	183.251	4	↓ MOL2 SDF SMILES Flexibase

36129990

Analogs

44807389
44807391
44807393
44807395
44807468

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)	0.88	3.25	-6.27	1	3	0	41	183.251	4	↓ MOL2 SDF SMILES Flexibase

36130145

Analogs

44807385
44807387
44807393
44807395
44826516

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)	0.27	2.53	-7.03	1	3	0	41	169.224	4	↓ MOL2 SDF SMILES Flexibase

15935315

Analogs

15937246

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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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)	2.96	1.13	-13.31	5	9	0	137	427.542	12	↓ MOL2 SDF SMILES Flexibase

41625704

Analogs

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)	0.09	4.65	-12.96	2	3	0	46	212.318	5	↓ MOL2 SDF SMILES Flexibase

37829138

Analogs

37895368
37460949
37460951
37460953

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)	1.50	8.08	-58.23	0	4	-1	60	224.28	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.50	5.77	-12.05	1	4	0	58	225.288	5	↓ MOL2 SDF SMILES Flexibase

37829139

Analogs

37895368
37460949
37460951
37460953

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)	1.50	7.59	-48.17	0	4	-1	60	224.28	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.50	5.39	-8.04	1	4	0	58	225.288	5	↓ MOL2 SDF SMILES Flexibase

37829140

Analogs

37895368
37460949
37460951
37460953

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)	1.50	7.53	-49.57	0	4	-1	60	224.28	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.50	5.4	-8.04	1	4	0	58	225.288	5	↓ MOL2 SDF SMILES Flexibase

37829141

Analogs

37895368
37460949
37460951
37460953

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)	1.50	7.39	-52.67	0	4	-1	60	224.28	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.50	5.33	-12.71	1	4	0	58	225.288	5	↓ MOL2 SDF SMILES Flexibase

37829251

Analogs

37460949
37460951
37460953

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)	2.03	8.15	-53.7	0	4	-1	60	238.307	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	6.57	-12.89	1	4	0	58	239.315	6	↓ MOL2 SDF SMILES Flexibase

37829252

Analogs

37460949
37460951
37460953

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)	2.03	8.13	-48.91	0	4	-1	60	238.307	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	6.13	-8.61	1	4	0	58	239.315	6	↓ MOL2 SDF SMILES Flexibase

37829253

Analogs

37460949
37460951
37460953

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)	2.03	8.04	-49.9	0	4	-1	60	238.307	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	6.07	-9.06	1	4	0	58	239.315	6	↓ MOL2 SDF SMILES Flexibase

37829254

Analogs

37460949
37460951
37460953

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)	2.03	8.03	-55.09	0	4	-1	60	238.307	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	6.38	-12.82	1	4	0	58	239.315	6	↓ MOL2 SDF SMILES Flexibase

37830578

Analogs

37460949
37460951
37460953

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)	1.82	7.65	-53.48	0	4	-1	60	224.28	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	6.06	-13.11	1	4	0	58	225.288	6	↓ MOL2 SDF SMILES Flexibase

37830579

Analogs

37460949
37460951
37460953

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)	1.82	7.62	-48.95	0	4	-1	60	224.28	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	5.62	-8.73	1	4	0	58	225.288	6	↓ MOL2 SDF SMILES Flexibase

37830580

Analogs

37460949
37460951
37460953

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)	1.82	7.55	-50.07	0	4	-1	60	224.28	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	5.56	-9.15	1	4	0	58	225.288	6	↓ MOL2 SDF SMILES Flexibase

37830581

Analogs

37460949
37460951
37460953

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)	1.82	7.53	-54.93	0	4	-1	60	224.28	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	5.88	-13.04	1	4	0	58	225.288	6	↓ MOL2 SDF SMILES Flexibase

37832673

Analogs

42582342
42582345
42582348
42582351
37460949

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)	0.36	5.55	-56.15	0	5	-1	70	226.252	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.36	3.62	-15.58	1	5	0	67	227.26	6	↓ MOL2 SDF SMILES Flexibase

37832674

Analogs

42582342
42582345
42582348
42582351
37460949

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)	0.36	5.62	-52.71	0	5	-1	70	226.252	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.36	3.63	-11.13	1	5	0	67	227.26	6	↓ MOL2 SDF SMILES Flexibase

37832675

Analogs

42582342
42582345
42582348
42582351
37460949

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)	0.36	5.62	-51.99	0	5	-1	70	226.252	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.36	3.63	-10.56	1	5	0	67	227.26	6	↓ MOL2 SDF SMILES Flexibase

37832676

Analogs

42582342
42582345
42582348
42582351
37460949

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)	0.36	5.55	-55.84	0	5	-1	70	226.252	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.36	4.29	-12.8	1	5	0	67	227.26	6	↓ MOL2 SDF SMILES Flexibase

37835954

Analogs

38100250
42712634
34058644

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)	0.62	7.43	-52.45	0	6	-1	87	254.262	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.62	5.45	-16.19	1	6	0	84	255.27	7	↓ MOL2 SDF SMILES Flexibase

37835955

Analogs

38100250
42712634
34058644

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)	0.62	7.36	-54.47	0	6	-1	87	254.262	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.62	5.37	-13.29	1	6	0	84	255.27	7	↓ MOL2 SDF SMILES Flexibase

37835956

Analogs

38100250
42712634
34058644

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)	0.62	7.36	-50.98	0	6	-1	87	254.262	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.62	5.37	-11.4	1	6	0	84	255.27	7	↓ MOL2 SDF SMILES Flexibase

37835957

Analogs

38100250
42712634
34058644

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)	0.62	7.43	-64.04	0	6	-1	87	254.262	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.62	5.49	-16.33	1	6	0	84	255.27	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 63391
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 = 63391 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=63391&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": "63391"        

    });
</script>

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