ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36162515

Analogs

264116

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-aminobenzotriazol-2-yl)-4-nitro-phenol 2-(5-aminobenzotriazol-2-yl)-4-n…

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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)	1.77	2.54	-14.02	3	8	0	123	271.236	2	↓ MOL2 SDF SMILES Flexibase

22742231

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.43	12.06	-24.86	2	6	0	72	484.84	8	↓ MOL2 SDF SMILES Flexibase

14257518

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[6-chloro-2-(p-tolyl)benzotriazol-5-yl]carbamothioyl]acetamide N-[[6-chloro-2-(p-tolyl)benzotri…

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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)	2.43	7.76	-22.23	2	6	0	72	359.842	4	↓ MOL2 SDF SMILES Flexibase

14257688

Analogs

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

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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)	1.54	6.5	-26.55	2	6	0	72	329.36	4	↓ MOL2 SDF SMILES Flexibase

14257689

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(4-ethylphenyl)-6-methyl-benzotriazol-5-yl]carbamothioyl]acetamide N-[[2-(4-ethylphenyl)-6-methyl-b…

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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)	2.67	8.76	-27.54	2	6	0	72	353.451	5	↓ MOL2 SDF SMILES Flexibase

14257690

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(4-fluorophenyl)-6-methyl-benzotriazol-5-yl]carbamothioyl]propanamide N-[[2-(4-fluorophenyl)-6-methyl-…

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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)	2.76	8.19	-25.49	2	6	0	72	357.414	5	↓ MOL2 SDF SMILES Flexibase

14257691

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(4-fluorophenyl)-6-methyl-benzotriazol-5-yl]carbamothioyl]acetamide N-[[2-(4-fluorophenyl)-6-methyl-…

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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)	1.92	7.38	-25.85	2	6	0	72	343.387	4	↓ MOL2 SDF SMILES Flexibase

14258088

Analogs

9141378

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-methyl-propanamide N-[2-(4-ethylphenyl)benzotriazol…

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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)	3.82	8.27	-16.39	1	5	0	60	308.385	4	↓ MOL2 SDF SMILES Flexibase

14258089

Analogs

14258090

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-methyl-propanamide N-[2-(4-butylphenyl)benzotriazol…

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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)	4.77	9.85	-11.61	1	5	0	60	336.439	6	↓ MOL2 SDF SMILES Flexibase

14258090

Analogs

14258089

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-butylphenyl)benzotriazol-5-yl]-2,2-dimethyl-propanamide N-[2-(4-butylphenyl)benzotriazol…

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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)	5.35	10.4	-11.27	1	5	0	60	350.466	6	↓ MOL2 SDF SMILES Flexibase

14258091

Analogs

168894

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(3-chloro-4-methyl-phenyl)benzotriazol-5-yl]-2,2-dimethyl-propanamide N-[2-(3-chloro-4-methyl-phenyl)b…

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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)	4.75	8.51	-10.9	1	5	0	60	342.83	3	↓ MOL2 SDF SMILES Flexibase

14258092

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.40	8.57	-11	1	5	0	60	326.375	6	↓ MOL2 SDF SMILES Flexibase

14258094

Analogs

170773

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-dimethyl-N-(6-methyl-2-phenyl-benzotriazol-5-yl)propanamide 2,2-dimethyl-N-(6-methyl-2-pheny…

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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)	3.86	8.3	-16.73	1	5	0	60	308.385	3	↓ MOL2 SDF SMILES Flexibase

14258097

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-ethylphenyl)-6-methyl-benzotriazol-5-yl]butanamide N-[2-(4-ethylphenyl)-6-methyl-be…

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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)	4.51	9.3	-16.38	1	5	0	60	322.412	5	↓ MOL2 SDF SMILES Flexibase

14258098

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-ethylphenyl)-6-methyl-benzotriazol-5-yl]pentanamide N-[2-(4-ethylphenyl)-6-methyl-be…

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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)	5.02	10.08	-16.52	1	5	0	60	336.439	6	↓ MOL2 SDF SMILES Flexibase

14258099

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-ethylphenyl)-6-methyl-benzotriazol-5-yl]-3-methyl-butanamide N-[2-(4-ethylphenyl)-6-methyl-be…

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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)	4.73	9.89	-15.98	1	5	0	60	336.439	5	↓ MOL2 SDF SMILES Flexibase

14258102

Analogs

9141411

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-ethylphenyl)-6-methyl-benzotriazol-5-yl]-2,2-dimethyl-propanamide N-[2-(4-ethylphenyl)-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)	4.78	9.74	-15.87	1	5	0	60	336.439	4	↓ MOL2 SDF SMILES Flexibase

14258103

Analogs

170240

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-methoxyphenyl)-6-methyl-benzotriazol-5-yl]-2,2-dimethyl-propanamide N-[2-(4-methoxyphenyl)-6-methyl-…

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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)	3.92	7.6	-16.13	1	6	0	69	338.411	4	↓ MOL2 SDF SMILES Flexibase

14258104

Analogs

171004

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-chlorophenyl)-6-methyl-benzotriazol-5-yl]-2,2-dimethyl-propanamide N-[2-(4-chlorophenyl)-6-methyl-b…

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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)	4.54	8.82	-14.06	1	5	0	60	342.83	3	↓ MOL2 SDF SMILES Flexibase

14258105

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-isopropylphenyl)-6-methyl-benzotriazol-5-yl]propanamide N-[2-(4-isopropylphenyl)-6-methy…

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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)	4.55	9.01	-16.37	1	5	0	60	322.412	4	↓ MOL2 SDF SMILES Flexibase

14258106

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-isopropylphenyl)-6-methyl-benzotriazol-5-yl]butanamide N-[2-(4-isopropylphenyl)-6-methy…

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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)	5.11	9.77	-16.05	1	5	0	60	336.439	5	↓ MOL2 SDF SMILES Flexibase

14258107

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-isopropylphenyl)-6-methyl-benzotriazol-5-yl]pentanamide N-[2-(4-isopropylphenyl)-6-methy…

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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)	5.62	10.56	-16.15	1	5	0	60	350.466	6	↓ MOL2 SDF SMILES Flexibase

14258108

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-isopropylphenyl)-6-methyl-benzotriazol-5-yl]-3-methyl-butanamide N-[2-(4-isopropylphenyl)-6-methy…

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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)	5.33	10.37	-15.63	1	5	0	60	350.466	5	↓ MOL2 SDF SMILES Flexibase

14258109

Analogs

14258110

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-isopropylphenyl)-6-methyl-benzotriazol-5-yl]-2-methyl-propanamide N-[2-(4-isopropylphenyl)-6-methy…

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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)	4.80	9.66	-15.71	1	5	0	60	336.439	4	↓ MOL2 SDF SMILES Flexibase

14258110

Analogs

14258109

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-isopropylphenyl)-6-methyl-benzotriazol-5-yl]-2,2-dimethyl-propanamide N-[2-(4-isopropylphenyl)-6-methy…

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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)	5.38	10.22	-15.52	1	5	0	60	350.466	4	↓ MOL2 SDF SMILES Flexibase

14258111

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-isopropylphenyl)-6-methyl-benzotriazol-5-yl]acetamide N-[2-(4-isopropylphenyl)-6-methy…

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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)	3.71	8.2	-16.66	1	5	0	60	308.385	3	↓ MOL2 SDF SMILES Flexibase

14258112

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-diethylamino-2-methyl-phenyl)-6-methyl-benzotriazol-5-yl]acetamide N-[2-(4-diethylamino-2-methyl-ph…

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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)	3.64	9.5	-16.76	1	6	0	63	351.454	5	↓ MOL2 SDF SMILES Flexibase

14258113

Analogs

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Popular Name: N-[2-(4-fluorophenyl)-6-methyl-benzotriazol-5-yl]pentanamide N-[2-(4-fluorophenyl)-6-methyl-b…

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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)	4.27	8.7	-14.88	1	5	0	60	326.375	5	↓ MOL2 SDF SMILES Flexibase

40545021

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(benzotriazol-2-yl)-2-methoxy-N,5-dimethyl-benzenesulfonamide 3-(benzotriazol-2-yl)-2-methoxy-…

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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)	2.48	3.75	-13.18	1	7	0	86	332.385	4	↓ MOL2 SDF SMILES Flexibase

40545084

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[3-(benzotriazol-2-yl)-2-methoxy-5-methyl-phenyl]sulfonylamino]acetic 2-[[3-(benzotriazol-2-yl)-2-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)	0.82	4.58	-53.75	1	9	-1	126	375.386	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 79858
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 = 79858 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=79858&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": "79858"        

    });
</script>

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