ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

2783436

Analogs

2783437
2783438
2783439

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-8-keto-3-methyl-5-thia-1- (6S,7S)-7-[[4-bromo-1-methyl-5-(…

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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)	1.67	4.41	-65.8	1	8	-1	107	468.231	4	↓ MOL2 SDF SMILES Flexibase

2783437

Analogs

2783438
2783439
2783436

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-8-keto-3-methyl-5-thia-1- (6R,7S)-7-[[4-bromo-1-methyl-5-(…

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)	1.67	4.5	-54.84	1	8	-1	107	468.231	4	↓ MOL2 SDF SMILES Flexibase

2783438

Analogs

2783439
2783436
2783437

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-8-keto-3-methyl-5-thia-1- (6S,7R)-7-[[4-bromo-1-methyl-5-(…

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)	1.67	4.01	-66.59	1	8	-1	107	468.231	4	↓ MOL2 SDF SMILES Flexibase

2783439

Analogs

2783436
2783437

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-8-keto-3-methyl-5-thia-1- (6R,7R)-7-[[4-bromo-1-methyl-5-(…

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)	1.67	4.77	-53.36	1	8	-1	107	468.231	4	↓ MOL2 SDF SMILES Flexibase

2783591

Analogs

2783592
2783593
2783594

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-8-keto-3-methyl-5-thia-1 (6S,7S)-7-[[4-chloro-1-methyl-5-…

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)	1.54	4.3	-64.76	1	8	-1	107	423.78	4	↓ MOL2 SDF SMILES Flexibase

2783592

Analogs

2783593
2783594
2783591

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-8-keto-3-methyl-5-thia-1 (6R,7S)-7-[[4-chloro-1-methyl-5-…

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)	1.54	4.73	-61.82	1	8	-1	107	423.78	4	↓ MOL2 SDF SMILES Flexibase

2783593

Analogs

2783594
2783592
2783591

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-8-keto-3-methyl-5-thia-1 (6S,7R)-7-[[4-chloro-1-methyl-5-…

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)	1.54	3.88	-64.84	1	8	-1	107	423.78	4	↓ MOL2 SDF SMILES Flexibase

2783594

Analogs

2783592
2783593

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-8-keto-3-methyl-5-thia-1 (6R,7R)-7-[[4-chloro-1-methyl-5-…

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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)	1.54	5	-61.22	1	8	-1	107	423.78	4	↓ MOL2 SDF SMILES Flexibase

2783601

Analogs

2783602
2783603
2783604
2784991
2784992

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-8-keto-3-methyl-7-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-thia-1-azabicyc (6S,7S)-8-keto-3-methyl-7-[[1-me…

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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)	0.94	-0.41	-61.21	1	8	-1	107	389.335	4	↓ MOL2 SDF SMILES Flexibase

2783602

Analogs

2783603
2783604
2784991
2784992
2784993

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-8-keto-3-methyl-7-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-thia-1-azabicyc (6R,7S)-8-keto-3-methyl-7-[[1-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)	0.94	-0.45	-60.67	1	8	-1	107	389.335	4	↓ MOL2 SDF SMILES Flexibase

2783603

Analogs

2783604
2784991
2784992
2784993
2783601

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-8-keto-3-methyl-7-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-thia-1-azabicyc (6S,7R)-8-keto-3-methyl-7-[[1-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)	0.94	-1.08	-63.93	1	8	-1	107	389.335	4	↓ MOL2 SDF SMILES Flexibase

2783604

Analogs

2784991
2784992
2784993
2783601
2783602

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-8-keto-3-methyl-7-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-thia-1-azabicyc (6R,7R)-8-keto-3-methyl-7-[[1-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)	0.94	-0.01	-60.96	1	8	-1	107	389.335	4	↓ MOL2 SDF SMILES Flexibase

2785521

Analogs

2739637

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-N-isobutyl-8-keto-3-methyl-7-[(1-methyl-4-nitro-pyrazole-3-carbonyl)amino]-5-thia-1-azabicyc (6S,7S)-N-isobutyl-8-keto-3-meth…

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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)	0.67	-1.88	-21.43	2	11	0	142	422.467	6	↓ MOL2 SDF SMILES Flexibase

2785522

Analogs

2739637

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-N-isobutyl-8-keto-3-methyl-7-[(1-methyl-4-nitro-pyrazole-3-carbonyl)amino]-5-thia-1-azabicyc (6R,7S)-N-isobutyl-8-keto-3-meth…

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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)	0.67	5.8	-22.53	2	11	0	142	422.467	6	↓ MOL2 SDF SMILES Flexibase

2785523

Analogs

2739637

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-N-isobutyl-8-keto-3-methyl-7-[(1-methyl-4-nitro-pyrazole-3-carbonyl)amino]-5-thia-1-azabicyc (6S,7R)-N-isobutyl-8-keto-3-meth…

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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)	0.67	5.24	-31	2	11	0	142	422.467	6	↓ MOL2 SDF SMILES Flexibase

2785524

Analogs

2739637

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-N-isobutyl-8-keto-3-methyl-7-[(1-methyl-4-nitro-pyrazole-3-carbonyl)amino]-5-thia-1-azabicyc (6R,7R)-N-isobutyl-8-keto-3-meth…

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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)	0.67	6.06	-21.3	2	11	0	142	422.467	6	↓ MOL2 SDF SMILES Flexibase

2785576

Analogs

2739637

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-8-keto-3-methyl-7-[(1-methyl-4-nitro-pyrazole-3-carbonyl)amino]-N-propyl-5-thia-1-azabicyclo (6S,7R)-8-keto-3-methyl-7-[(1-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)	0.43	4.5	-31.34	2	11	0	142	408.44	6	↓ MOL2 SDF SMILES Flexibase

2785577

Analogs

2739637

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-8-keto-3-methyl-7-[(1-methyl-4-nitro-pyrazole-3-carbonyl)amino]-N-propyl-5-thia-1-azabicyclo (6R,7R)-8-keto-3-methyl-7-[(1-me…

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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)	0.43	5.34	-21.86	2	11	0	142	408.44	6	↓ MOL2 SDF SMILES Flexibase

2785578

Analogs

2739637

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-8-keto-3-methyl-7-[(1-methyl-4-nitro-pyrazole-3-carbonyl)amino]-N-propyl-5-thia-1-azabicyclo (6S,7S)-8-keto-3-methyl-7-[(1-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)	0.43	5.28	-21.93	2	11	0	142	408.44	6	↓ MOL2 SDF SMILES Flexibase

2785579

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-8-keto-3-methyl-7-[(1-methyl-4-nitro-pyrazole-3-carbonyl)amino]-N-propyl-5-thia-1-azabicyclo (6R,7S)-8-keto-3-methyl-7-[(1-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)	0.43	4.67	-26.27	2	11	0	142	408.44	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 234656
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 = 234656 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=234656&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": "234656"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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