ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

64977741

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(5-chloro-2-methyl-anilino)-3-oxo-propyl]-1-propyl-benzotriazole-5-carboxamide N-[3-(5-chloro-2-methyl-anilino)…

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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)	3.53	7.08	-28.13	2	7	0	89	399.882	7	↓ MOL2 SDF SMILES Flexibase

64977742

Analogs

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Popular Name: N-[3-(4-chloro-2-methyl-anilino)-3-oxo-propyl]-1-propyl-benzotriazole-5-carboxamide N-[3-(4-chloro-2-methyl-anilino)…

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)	3.53	7.08	-26.64	2	7	0	89	399.882	7	↓ MOL2 SDF SMILES Flexibase

64977743

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(2,4-difluoroanilino)-3-oxo-propyl]-1-propyl-benzotriazole-5-carboxamide N-[3-(2,4-difluoroanilino)-3-oxo…

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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)	2.73	5.89	-23.68	2	7	0	89	387.39	7	↓ MOL2 SDF SMILES Flexibase

64977744

Analogs

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Popular Name: N-[3-(2-fluoroanilino)-3-oxo-propyl]-1-propyl-benzotriazole-5-carboxamide N-[3-(2-fluoroanilino)-3-oxo-pro…

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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)	2.59	5.82	-24.24	2	7	0	89	369.4	7	↓ MOL2 SDF SMILES Flexibase

64977745

Analogs

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Popular Name: N-[3-(3-fluoroanilino)-3-oxo-propyl]-1-propyl-benzotriazole-5-carboxamide N-[3-(3-fluoroanilino)-3-oxo-pro…

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)	2.62	5.79	-29.71	2	7	0	89	369.4	7	↓ MOL2 SDF SMILES Flexibase

64977746

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(4-fluoroanilino)-3-oxo-propyl]-1-propyl-benzotriazole-5-carboxamide N-[3-(4-fluoroanilino)-3-oxo-pro…

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)	2.64	5.79	-27.38	2	7	0	89	369.4	7	↓ MOL2 SDF SMILES Flexibase

64977747

Analogs

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Popular Name: N-[3-(4-bromo-2-fluoro-anilino)-3-oxo-propyl]-1-propyl-benzotriazole-5-carboxamide N-[3-(4-bromo-2-fluoro-anilino)-…

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)	3.38	6.45	-23.43	2	7	0	89	448.296	7	↓ MOL2 SDF SMILES Flexibase

64977748

Analogs

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Popular Name: N-[3-(2-bromo-4-methyl-anilino)-3-oxo-propyl]-1-propyl-benzotriazole-5-carboxamide N-[3-(2-bromo-4-methyl-anilino)-…

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)	3.66	7.15	-23.58	2	7	0	89	444.333	7	↓ MOL2 SDF SMILES Flexibase

64977749

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(4-bromo-3-methyl-anilino)-3-oxo-propyl]-1-propyl-benzotriazole-5-carboxamide N-[3-(4-bromo-3-methyl-anilino)-…

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)	3.66	6.92	-26.6	2	7	0	89	444.333	7	↓ MOL2 SDF SMILES Flexibase

64977750

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(3-chloro-4-fluoro-anilino)-3-oxo-propyl]-1-propyl-benzotriazole-5-carboxamide N-[3-(3-chloro-4-fluoro-anilino)…

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)	3.25	6.29	-29.85	2	7	0	89	403.845	7	↓ MOL2 SDF SMILES Flexibase

64977751

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(2-chloroanilino)-3-oxo-propyl]-1-propyl-benzotriazole-5-carboxamide N-[3-(2-chloroanilino)-3-oxo-pro…

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)	3.11	6.35	-23.83	2	7	0	89	385.855	7	↓ MOL2 SDF SMILES Flexibase

64977752

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(3-methylanilino)-3-oxo-propyl]-1-propyl-benzotriazole-5-carboxamide N-[3-(3-methylanilino)-3-oxo-pro…

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)	2.90	6.4	-26.6	2	7	0	89	365.437	7	↓ MOL2 SDF SMILES Flexibase

64977753

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(3,4-dimethylanilino)-3-oxo-propyl]-1-propyl-benzotriazole-5-carboxamide N-[3-(3,4-dimethylanilino)-3-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)	3.30	6.93	-26.7	2	7	0	89	379.464	7	↓ MOL2 SDF SMILES Flexibase

64977754

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(4-chloroanilino)-3-oxo-propyl]-1-propyl-benzotriazole-5-carboxamide N-[3-(4-chloroanilino)-3-oxo-pro…

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)	3.16	6.24	-26.67	2	7	0	89	385.855	7	↓ MOL2 SDF SMILES Flexibase

64977755

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(4-acetylanilino)-3-oxo-propyl]-1-propyl-benzotriazole-5-carboxamide N-[3-(4-acetylanilino)-3-oxo-pro…

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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)	2.38	6.14	-29.15	2	8	0	106	393.447	8	↓ MOL2 SDF SMILES Flexibase

64977756

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(4-fluoro-2-methyl-anilino)-3-oxo-propyl]-1-propyl-benzotriazole-5-carboxamide N-[3-(4-fluoro-2-methyl-anilino)…

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)	3.02	6.64	-27.3	2	7	0	89	383.427	7	↓ MOL2 SDF SMILES Flexibase

64977757

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(3-bromoanilino)-3-oxo-propyl]-1-propyl-benzotriazole-5-carboxamide N-[3-(3-bromoanilino)-3-oxo-prop…

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)	3.26	6.35	-28.38	2	7	0	89	430.306	7	↓ MOL2 SDF SMILES Flexibase

64977759

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(4-acetamidoanilino)-3-oxo-propyl]-1-propyl-benzotriazole-5-carboxamide N-[3-(4-acetamidoanilino)-3-oxo-…

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)	1.70	4.62	-35.44	3	9	0	118	408.462	8	↓ MOL2 SDF SMILES Flexibase

67934806

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-N-[3-(3-methylanilino)-3-oxo-propyl]benzotriazole-5-carboxamide 1-methyl-N-[3-(3-methylanilino)-…

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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)	2.02	4.75	-27.27	2	7	0	89	337.383	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 327588
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 = 327588 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=327588&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": "327588"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results