ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

22706884

Analogs

9226816

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-tert-butylphenoxy)-N-[2-(4-butylphenyl)-6-methyl-benzotriazol-5-yl]acetamide 2-(4-tert-butylphenoxy)-N-[2-(4-…

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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)	7.41	15.1	-23.23	1	6	0	69	470.617	9	↓ MOL2 SDF SMILES Flexibase

22706887

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-butylphenyl)-6-methyl-benzotriazol-5-yl]-2-(2-isopropyl-5-methyl-phenoxy)acetamide N-[2-(4-butylphenyl)-6-methyl-be…

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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)	7.12	15.43	-23.03	1	6	0	69	470.617	9	↓ MOL2 SDF SMILES Flexibase

22706890

Analogs

9226816

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-butylphenyl)-6-methyl-benzotriazol-5-yl]-2-(4-sec-butylphenoxy)acetamide N-[2-(4-butylphenyl)-6-methyl-be…

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)	7.56	15.39	-20.53	1	6	0	69	470.617	10	↓ MOL2 SDF SMILES Flexibase

22706893

Analogs

9226816

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-butylphenyl)-6-methyl-benzotriazol-5-yl]-2-(4-sec-butylphenoxy)acetamide N-[2-(4-butylphenyl)-6-methyl-be…

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)	7.56	15.39	-20.53	1	6	0	69	470.617	10	↓ MOL2 SDF SMILES Flexibase

22707786

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-diethylaminophenyl)-6-methyl-benzotriazol-5-yl]-2-(4-isopropylphenoxy)acetamide N-[2-(4-diethylaminophenyl)-6-me…

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)	6.21	14.18	-57.67	2	7	0	73	472.613	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.21	14.04	-21.23	1	7	0	72	471.605	9	↓ MOL2 SDF SMILES Flexibase

22710431

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-diethylaminophenyl)-6-methyl-benzotriazol-5-yl]-2-(2-nitrophenoxy)acetamide N-[2-(4-diethylaminophenyl)-6-me…

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)	4.61	13.42	-67.54	2	10	0	119	475.529	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.61	13.32	-34.02	1	10	0	118	474.521	9	↓ MOL2 SDF SMILES Flexibase

22713341

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-butylphenyl)-6-methyl-benzotriazol-5-yl]-2-(4-chloro-3,5-dimethyl-phenoxy)acetamide N-[2-(4-butylphenyl)-6-methyl-be…

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)	7.14	14.49	-23.8	1	6	0	69	477.008	8	↓ MOL2 SDF SMILES Flexibase

22714170

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-chloro-2-methyl-phenoxy)-N-[2-(4-diethylaminophenyl)-6-methyl-benzotriazol-5-yl]acetamide 2-(4-chloro-2-methyl-phenoxy)-N-…

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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)	5.75	13.45	-54	2	7	0	73	479.004	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.75	13.34	-21.12	1	7	0	72	477.996	8	↓ MOL2 SDF SMILES Flexibase

22714172

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-chloro-3-methyl-phenoxy)-N-[2-(4-diethylaminophenyl)-6-methyl-benzotriazol-5-yl]acetamide 2-(4-chloro-3-methyl-phenoxy)-N-…

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)	5.75	13.35	-57.09	2	7	0	73	479.004	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.75	13.22	-21.47	1	7	0	72	477.996	8	↓ MOL2 SDF SMILES Flexibase

22715541

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(3-chloro-4-methoxy-phenyl)-6-methyl-benzotriazol-5-yl]-2-(4-sec-butylphenoxy)acetamide N-[2-(3-chloro-4-methoxy-phenyl)…

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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)	6.57	12.24	-21.59	1	7	0	78	478.98	8	↓ MOL2 SDF SMILES Flexibase

22715545

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(3-chloro-4-methoxy-phenyl)-6-methyl-benzotriazol-5-yl]-2-(4-sec-butylphenoxy)acetamide N-[2-(3-chloro-4-methoxy-phenyl)…

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)	6.57	12.24	-21.61	1	7	0	78	478.98	8	↓ MOL2 SDF SMILES Flexibase

22716613

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-butylphenyl)-6-chloro-benzotriazol-5-yl]-2-(4-nitrophenoxy)acetamide N-[2-(4-butylphenyl)-6-chloro-be…

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)	5.90	13.23	-21.73	1	9	0	115	479.924	9	↓ MOL2 SDF SMILES Flexibase

22716616

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-butylphenyl)-6-chloro-benzotriazol-5-yl]-2-(2-nitrophenoxy)acetamide N-[2-(4-butylphenyl)-6-chloro-be…

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)	5.85	13.71	-29.57	1	9	0	115	479.924	9	↓ MOL2 SDF SMILES Flexibase

22740569

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-butylphenyl)-6-methyl-benzotriazol-5-yl]-2-(2,4-dichlorophenoxy)acetamide N-[2-(4-butylphenyl)-6-methyl-be…

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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)	6.99	13.82	-25.91	1	6	0	69	483.399	8	↓ MOL2 SDF SMILES Flexibase

22743241

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-diethylaminophenyl)-6-methyl-benzotriazol-5-yl]-2-(2-isopropyl-5-methyl-phenoxy)acetamide N-[2-(4-diethylaminophenyl)-6-me…

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)	6.11	14.86	-55.08	2	7	0	73	486.64	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.11	14.75	-21.06	1	7	0	72	485.632	9	↓ MOL2 SDF SMILES Flexibase

22743245

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-tert-butylphenoxy)-N-[2-(4-diethylaminophenyl)-6-methyl-benzotriazol-5-yl]acetamide 2-(4-tert-butylphenoxy)-N-[2-(4-…

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)	6.40	14.54	-54.83	2	7	0	73	486.64	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.40	14.44	-21.19	1	7	0	72	485.632	9	↓ MOL2 SDF SMILES Flexibase

22743317

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-bromo-4,6-dimethyl-phenoxy)-N-(6-chloro-2-phenyl-benzotriazol-5-yl)acetamide 2-(2-bromo-4,6-dimethyl-phenoxy)…

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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)	5.64	11.69	-16.73	1	6	0	69	485.769	5	↓ MOL2 SDF SMILES Flexibase

22749344

Analogs

9226581

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-butylphenyl)-6-chloro-benzotriazol-5-yl]-2-(4-sec-butylphenoxy)acetamide N-[2-(4-butylphenyl)-6-chloro-be…

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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)	7.79	15.15	-16.96	1	6	0	69	491.035	10	↓ MOL2 SDF SMILES Flexibase

22749348

Analogs

9226581

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-butylphenyl)-6-chloro-benzotriazol-5-yl]-2-(4-sec-butylphenoxy)acetamide N-[2-(4-butylphenyl)-6-chloro-be…

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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)	7.79	15.15	-16.97	1	6	0	69	491.035	10	↓ MOL2 SDF SMILES Flexibase

22750171

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-chloro-3,5-dimethyl-phenoxy)-N-[2-(4-diethylaminophenyl)-6-methyl-benzotriazol-5-yl]acetamide 2-(4-chloro-3,5-dimethyl-phenoxy…

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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)	6.13	13.92	-57.23	2	7	0	73	493.031	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.13	13.79	-21.47	1	7	0	72	492.023	8	↓ MOL2 SDF SMILES Flexibase

22750176

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-chloro-4,6-dimethyl-phenoxy)-N-[2-(4-diethylaminophenyl)-6-methyl-benzotriazol-5-yl]acetamide 2-(2-chloro-4,6-dimethyl-phenoxy…

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)	6.13	14.29	-57.57	2	7	0	73	493.031	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.13	14.16	-20.51	1	7	0	72	492.023	8	↓ MOL2 SDF SMILES Flexibase

5198173

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-chlorophenyl)benzotriazol-5-yl]-2-(4-ethylphenoxy)-acetamide N-[2-(4-chlorophenyl)benzotriazo…

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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)	5.06	0.93	-19.62	1	6	0	69	406.873	6	↓ MOL2 SDF SMILES Flexibase

5198187

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2-(2-methylphenoxy)-acetamide N-[2-(4-fluorophenyl)benzotriazo…

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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)	4.03	1.73	-19.7	1	6	0	69	376.391	5	↓ MOL2 SDF SMILES Flexibase

5200187

Analogs

1166967

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-phenylbenzotriazol-5-yl)-2-(4-tert-butylphenoxy)-acetamide N-(2-phenylbenzotriazol-5-yl)-2-…

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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)	5.17	1.75	-21.88	1	6	0	69	400.482	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 111336
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 = 111336 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=111336&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": "111336"        

    });
</script>

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