ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

67125269

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)	1.75	5.38	-13.44	1	6	0	68	312.41	5	↓ MOL2 SDF SMILES Flexibase

67125271

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)	1.75	5.41	-12.1	1	6	0	68	312.41	5	↓ MOL2 SDF SMILES Flexibase

42465755

Analogs

19411310
19411304

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)	0.72	4.58	-35.33	2	4	1	46	227.328	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	3.07	-10.49	1	4	0	42	226.32	3	↓ MOL2 SDF SMILES Flexibase

42465757

Analogs

19411310
19411304

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)	0.72	3.98	-34.82	2	4	1	46	227.328	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	2.76	-7.56	1	4	0	42	226.32	3	↓ MOL2 SDF SMILES Flexibase

42465759

Analogs

19411310
19411304

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)	0.72	4.24	-34.41	2	4	1	46	227.328	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	3.04	-9.9	1	4	0	42	226.32	3	↓ MOL2 SDF SMILES Flexibase

42465761

Analogs

19411310
19411304

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)	0.72	3.93	-34	2	4	1	46	227.328	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	2.73	-7.11	1	4	0	42	226.32	3	↓ MOL2 SDF SMILES Flexibase

42466331

Analogs

19484729
19484727
19484725

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)	1.05	4.66	-32.31	2	4	1	46	241.355	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.05	3.49	-7.58	1	4	0	42	240.347	3	↓ MOL2 SDF SMILES Flexibase

42466333

Analogs

19484729
19484727
19484725

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)	1.05	4.41	-36.29	2	4	1	46	241.355	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.05	3.05	-6.89	1	4	0	42	240.347	3	↓ MOL2 SDF SMILES Flexibase

42466335

Analogs

19484729
19484727
19484725

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)	1.05	4.26	-34.8	2	4	1	46	241.355	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.05	3.09	-6.21	1	4	0	42	240.347	3	↓ MOL2 SDF SMILES Flexibase

42466337

Analogs

19484729
19484727
19484725

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)	1.05	4.61	-32.22	2	4	1	46	241.355	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.05	3.46	-7.16	1	4	0	42	240.347	3	↓ MOL2 SDF SMILES Flexibase

42470618

Analogs

19411310
19411304

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)	1.09	5.5	-34.77	2	4	1	46	241.355	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	4	-10.14	1	4	0	42	240.347	4	↓ MOL2 SDF SMILES Flexibase

42470621

Analogs

19411310
19411304

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)	1.09	4.88	-37.5	2	4	1	46	241.355	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	3.68	-7.24	1	4	0	42	240.347	4	↓ MOL2 SDF SMILES Flexibase

42470624

Analogs

19411310
19411304

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)	1.09	5.22	-34.16	2	4	1	46	241.355	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	4.21	-9.25	1	4	0	42	240.347	4	↓ MOL2 SDF SMILES Flexibase

42470626

Analogs

19411310
19411304

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)	1.09	4.83	-38.68	2	4	1	46	241.355	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	3.56	-6.71	1	4	0	42	240.347	4	↓ MOL2 SDF SMILES Flexibase

42471080

Analogs

19484729
19484727
19484725

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)	1.42	6.18	-32.82	2	4	1	46	255.382	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	4.75	-9.97	1	4	0	42	254.374	4	↓ MOL2 SDF SMILES Flexibase

42471082

Analogs

19484729
19484727
19484725

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)	1.42	5.58	-35.62	2	4	1	46	255.382	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	4.42	-7.1	1	4	0	42	254.374	4	↓ MOL2 SDF SMILES Flexibase

42471085

Analogs

19484729
19484727
19484725

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)	1.42	5.82	-35.88	2	4	1	46	255.382	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	4.61	-7.23	1	4	0	42	254.374	4	↓ MOL2 SDF SMILES Flexibase

42471088

Analogs

19484729
19484727
19484725

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)	1.42	5.29	-41.2	2	4	1	46	255.382	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	4.06	-7.41	1	4	0	42	254.374	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 59100
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 = 59100 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=59100&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": "59100"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results