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

69895456

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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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)	2.09	6.03	-21.63	2	8	0	113	327.381	7	↓ MOL2 SDF SMILES Flexibase

69895458

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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)	2.09	5.06	-14.88	2	8	0	113	327.381	7	↓ MOL2 SDF SMILES Flexibase

69895460

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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)	2.09	5.08	-14.49	2	8	0	113	327.381	7	↓ MOL2 SDF SMILES Flexibase

69895463

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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)	2.09	5.99	-22.05	2	8	0	113	327.381	7	↓ MOL2 SDF SMILES Flexibase

48792605

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)	0.18	4.44	-20.04	2	7	0	109	255.274	5	↓ MOL2 SDF SMILES Flexibase

48792607

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)	0.18	3.49	-15.26	2	7	0	109	255.274	5	↓ MOL2 SDF SMILES Flexibase

48792609

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)	0.18	3.39	-12.37	2	7	0	109	255.274	5	↓ MOL2 SDF SMILES Flexibase

48792611

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)	0.18	4.45	-20.71	2	7	0	109	255.274	5	↓ MOL2 SDF SMILES Flexibase

48953304

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	1.51	7.2	-17.74	1	7	0	101	270.285	6	↓ MOL2 SDF SMILES Flexibase

48953306

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	1.51	6.77	-12.3	1	7	0	101	270.285	6	↓ MOL2 SDF SMILES Flexibase

48953308

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	1.51	6.76	-11.97	1	7	0	101	270.285	6	↓ MOL2 SDF SMILES Flexibase

48953310

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	1.51	7.19	-17.53	1	7	0	101	270.285	6	↓ MOL2 SDF SMILES Flexibase

37832328

Analogs

35720939
35720940
35720941
35720942
36132960

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)	0.14	4.01	-73.82	2	6	-1	104	253.278	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.14	1.7	-17.54	3	6	0	101	254.286	5	↓ MOL2 SDF SMILES Flexibase

37832329

Analogs

35720939
35720940
35720941
35720942
36132960

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)	0.14	3.72	-53.67	2	6	-1	104	253.278	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.14	1.73	-15.11	3	6	0	101	254.286	5	↓ MOL2 SDF SMILES Flexibase

37832330

Analogs

35720939
35720940
35720941
35720942
36132960

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)	0.14	3.69	-58.61	2	6	-1	104	253.278	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.14	1.73	-12.87	3	6	0	101	254.286	5	↓ MOL2 SDF SMILES Flexibase

37832331

Analogs

35720939
35720940
35720941
35720942
36132960

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)	0.14	3.61	-55.69	2	6	-1	104	253.278	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.14	1.62	-17.75	3	6	0	101	254.286	5	↓ MOL2 SDF SMILES Flexibase

37834032

Analogs

37460949
37460951
37460953

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)	2.06	7.82	-53.69	0	4	-1	60	236.291	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.06	5.85	-13.4	1	4	0	58	237.299	5	↓ MOL2 SDF SMILES Flexibase

37834033

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)	2.06	7.86	-50.04	0	4	-1	60	236.291	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.06	5.87	-8.86	1	4	0	58	237.299	5	↓ MOL2 SDF SMILES Flexibase

37834034

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)	2.06	7.91	-49.22	0	4	-1	60	236.291	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.06	5.93	-8.47	1	4	0	58	237.299	5	↓ MOL2 SDF SMILES Flexibase

37834035

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)	2.06	7.81	-58.27	0	4	-1	60	236.291	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.06	5.87	-14.16	1	4	0	58	237.299	5	↓ MOL2 SDF SMILES Flexibase

37835851

Analogs

34926345
34926344
34926343

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)	1.44	8.62	-63.77	1	5	0	65	268.357	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	7.09	-39.03	2	5	1	62	269.365	6	↓ MOL2 SDF SMILES Flexibase

37835852

Analogs

34926345
34926344
34926343

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)	1.44	8.85	-69.78	1	5	0	65	268.357	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	6.84	-47.69	2	5	1	62	269.365	6	↓ MOL2 SDF SMILES Flexibase

37835853

Analogs

34926345
34926344
34926343

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)	1.44	8.64	-69.89	1	5	0	65	268.357	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	6.65	-40.54	2	5	1	62	269.365	6	↓ MOL2 SDF SMILES Flexibase

37835854

Analogs

34926345
34926344
34926343

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)	1.44	8.5	-58.96	1	5	0	65	268.357	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	6.59	-39.98	2	5	1	62	269.365	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 491849
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 = 491849 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=491849&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": "491849"        

    });
</script>

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