ZINC 12

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ZINC Item

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22708360

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-N-[4-[(1R)-1-methyl-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]ben 3-methyl-N-[4-[(1R)-1-methyl-2-o…

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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)	4.23	12.47	-24.38	2	7	0	91	472.57	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.42	10.73	-52.63	1	7	-1	97	471.562	7	↓ MOL2 SDF SMILES Flexibase

22708363

Analogs

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Popular Name: 3-methyl-N-[4-[(1S)-1-methyl-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]ben 3-methyl-N-[4-[(1S)-1-methyl-2-o…

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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)	4.23	12.35	-24.92	2	7	0	91	472.57	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.42	10.61	-51.85	1	7	-1	97	471.562	7	↓ MOL2 SDF SMILES Flexibase

22708366

Analogs

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Popular Name: 4-methyl-N-[4-[(1R)-1-methyl-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]ben 4-methyl-N-[4-[(1R)-1-methyl-2-o…

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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)	4.26	12.48	-24.17	2	7	0	91	472.57	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.44	10.74	-52.31	1	7	-1	97	471.562	7	↓ MOL2 SDF SMILES Flexibase

22708369

Analogs

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Popular Name: 4-methyl-N-[4-[(1S)-1-methyl-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]ben 4-methyl-N-[4-[(1S)-1-methyl-2-o…

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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)	4.26	12.37	-24.69	2	7	0	91	472.57	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.44	10.62	-51.58	1	7	-1	97	471.562	7	↓ MOL2 SDF SMILES Flexibase

22708386

Analogs

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Popular Name: 2-methyl-N-[4-[(1R)-1-methyl-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]ben 2-methyl-N-[4-[(1R)-1-methyl-2-o…

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)	4.21	12.45	-23.42	2	7	0	91	472.57	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.39	10.69	-51.34	1	7	-1	97	471.562	7	↓ MOL2 SDF SMILES Flexibase

22708389

Analogs

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Popular Name: 2-methyl-N-[4-[(1S)-1-methyl-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]ben 2-methyl-N-[4-[(1S)-1-methyl-2-o…

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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)	4.21	12.44	-24.23	2	7	0	91	472.57	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.39	10.68	-50.79	1	7	-1	97	471.562	7	↓ MOL2 SDF SMILES Flexibase

22710558

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methoxy-N-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]benzamide 4-methoxy-N-[4-[2-oxo-2-[(5-oxo-…

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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)	3.50	10.36	-26.27	2	8	0	100	474.542	8	↓ MOL2 SDF SMILES Flexibase

22710562

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methoxy-N-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]benzamide 3-methoxy-N-[4-[2-oxo-2-[(5-oxo-…

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)	3.48	10.36	-28.17	2	8	0	100	474.542	8	↓ MOL2 SDF SMILES Flexibase

22712616

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-N-[4-[(1R)-1-methyl-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]ben 4-fluoro-N-[4-[(1R)-1-methyl-2-o…

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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)	3.97	11.56	-28.62	2	7	0	91	476.533	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.16	9.81	-49.41	1	7	-1	97	475.525	7	↓ MOL2 SDF SMILES Flexibase

22712620

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-N-[4-[(1S)-1-methyl-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]ben 4-fluoro-N-[4-[(1S)-1-methyl-2-o…

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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)	3.97	11.56	-26.54	2	7	0	91	476.533	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.16	9.8	-46.41	1	7	-1	97	475.525	7	↓ MOL2 SDF SMILES Flexibase

22712624

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-N-[4-[(1R)-1-methyl-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]ben 2-fluoro-N-[4-[(1R)-1-methyl-2-o…

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)	3.92	11.59	-33.8	2	7	0	91	476.533	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.11	9.83	-55.45	1	7	-1	97	475.525	7	↓ MOL2 SDF SMILES Flexibase

22712629

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-N-[4-[(1S)-1-methyl-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]ben 2-fluoro-N-[4-[(1S)-1-methyl-2-o…

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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)	3.92	11.57	-31.13	2	7	0	91	476.533	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.11	9.82	-51.52	1	7	-1	97	475.525	7	↓ MOL2 SDF SMILES Flexibase

22715486

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]benzamide 3-chloro-N-[4-[2-oxo-2-[(5-oxo-1…

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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)	4.10	11.55	-31.33	2	7	0	91	478.961	7	↓ MOL2 SDF SMILES Flexibase

22746477

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methoxy-N-[4-[(1S)-1-methyl-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]be 4-methoxy-N-[4-[(1S)-1-methyl-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)	3.87	10.8	-27.45	2	8	0	100	488.569	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.05	9.05	-48.13	1	8	-1	106	487.561	8	↓ MOL2 SDF SMILES Flexibase

22746482

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methoxy-N-[4-[(1R)-1-methyl-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]be 4-methoxy-N-[4-[(1R)-1-methyl-2-…

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)	3.87	10.81	-29.45	2	8	0	100	488.569	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.05	9.06	-51.04	1	8	-1	106	487.561	8	↓ MOL2 SDF SMILES Flexibase

22746490

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methoxy-N-[4-[(1S)-1-methyl-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]be 3-methoxy-N-[4-[(1S)-1-methyl-2-…

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)	3.84	10.79	-29.71	2	8	0	100	488.569	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.03	9.04	-49.96	1	8	-1	106	487.561	8	↓ MOL2 SDF SMILES Flexibase

22746495

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methoxy-N-[4-[(1R)-1-methyl-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]be 3-methoxy-N-[4-[(1R)-1-methyl-2-…

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)	3.84	10.79	-32.21	2	8	0	100	488.569	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.03	9.04	-53.76	1	8	-1	106	487.561	8	↓ MOL2 SDF SMILES Flexibase

22747479

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-nitro-N-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]benzamide 4-nitro-N-[4-[2-oxo-2-[(5-oxo-1-…

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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)	3.40	11.75	-32.33	2	10	0	137	489.513	8	↓ MOL2 SDF SMILES Flexibase

22747483

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-nitro-N-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]benzamide 3-nitro-N-[4-[2-oxo-2-[(5-oxo-1-…

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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)	3.38	11.73	-37.86	2	10	0	137	489.513	8	↓ MOL2 SDF SMILES Flexibase

22751338

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[4-[(1R)-1-methyl-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]ben 3-chloro-N-[4-[(1R)-1-methyl-2-o…

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)	4.46	12	-30.47	2	7	0	91	492.988	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.65	10.26	-51.44	1	7	-1	97	491.98	7	↓ MOL2 SDF SMILES Flexibase

22751343

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[4-[(1S)-1-methyl-2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylphenyl]ben 3-chloro-N-[4-[(1S)-1-methyl-2-o…

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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)	4.46	12	-28.01	2	7	0	91	492.988	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.65	10.24	-47.84	1	7	-1	97	491.98	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 111764
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 = 111764 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=111764&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": "111764"        

    });
</script>

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