ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

54697219

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclopropanecarboxylic (1S,2R)-2-(5-ethyl-2-methyl-1,2,…

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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)	0.05	5.87	-54.65	0	5	-1	71	194.214	3	↓ MOL2 SDF SMILES Flexibase

54697220

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclopropanecarboxylic (1S,2S)-2-(5-ethyl-2-methyl-1,2,…

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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)	0.05	6.19	-44.08	0	5	-1	71	194.214	3	↓ MOL2 SDF SMILES Flexibase

54697222

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclopropanecarboxylic (1R,2R)-2-(5-ethyl-2-methyl-1,2,…

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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)	0.05	6.22	-44.44	0	5	-1	71	194.214	3	↓ MOL2 SDF SMILES Flexibase

54697224

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclopropanecarboxylic (1R,2S)-2-(5-ethyl-2-methyl-1,2,…

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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)	0.05	6.37	-54.7	0	5	-1	71	194.214	3	↓ MOL2 SDF SMILES Flexibase

54697633

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclopropanecarboxylic (1S,2R)-2-(2-methyl-5-propyl-1,2…

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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)	0.55	6.64	-54.59	0	5	-1	71	208.241	4	↓ MOL2 SDF SMILES Flexibase

54697634

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclopropanecarboxylic (1S,2S)-2-(2-methyl-5-propyl-1,2…

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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)	0.55	6.96	-43.98	0	5	-1	71	208.241	4	↓ MOL2 SDF SMILES Flexibase

54697635

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclopropanecarboxylic (1R,2R)-2-(2-methyl-5-propyl-1,2…

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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)	0.55	6.99	-44.23	0	5	-1	71	208.241	4	↓ MOL2 SDF SMILES Flexibase

54697637

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclopropanecarboxylic (1R,2S)-2-(2-methyl-5-propyl-1,2…

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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)	0.55	7.14	-55.17	0	5	-1	71	208.241	4	↓ MOL2 SDF SMILES Flexibase

54698048

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)cyclopropanecarboxylic (1S,2R)-2-(5-isopropyl-2-methyl-…

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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)	0.54	6.32	-55.48	0	5	-1	71	208.241	3	↓ MOL2 SDF SMILES Flexibase

54698051

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)cyclopropanecarboxylic (1S,2S)-2-(5-isopropyl-2-methyl-…

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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)	0.54	6.64	-44.22	0	5	-1	71	208.241	3	↓ MOL2 SDF SMILES Flexibase

54698053

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)cyclopropanecarboxylic (1R,2R)-2-(5-isopropyl-2-methyl-…

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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)	0.54	6.67	-44.66	0	5	-1	71	208.241	3	↓ MOL2 SDF SMILES Flexibase

54698055

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)cyclopropanecarboxylic (1R,2S)-2-(5-isopropyl-2-methyl-…

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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)	0.54	6.82	-55.29	0	5	-1	71	208.241	3	↓ MOL2 SDF SMILES Flexibase

54698864

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclopropanecarboxylic (1S,2R)-2-(5-tert-butyl-2-methyl…

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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)	1.20	6.88	-55.68	0	5	-1	71	222.268	3	↓ MOL2 SDF SMILES Flexibase

54698865

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclopropanecarboxylic (1S,2S)-2-(5-tert-butyl-2-methyl…

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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)	1.20	7.2	-44.48	0	5	-1	71	222.268	3	↓ MOL2 SDF SMILES Flexibase

54698866

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclopropanecarboxylic (1R,2R)-2-(5-tert-butyl-2-methyl…

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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)	1.20	7.22	-44.92	0	5	-1	71	222.268	3	↓ MOL2 SDF SMILES Flexibase

54698867

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclopropanecarboxylic (1R,2S)-2-(5-tert-butyl-2-methyl…

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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)	1.20	7.37	-55	0	5	-1	71	222.268	3	↓ MOL2 SDF SMILES Flexibase

54699091

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(5-isobutyl-2-methyl-1,2,4-triazol-3-yl)cyclopropanecarboxylic (1S,2R)-2-(5-isobutyl-2-methyl-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)	0.80	7.1	-54.53	0	5	-1	71	222.268	4	↓ MOL2 SDF SMILES Flexibase

54699092

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(5-isobutyl-2-methyl-1,2,4-triazol-3-yl)cyclopropanecarboxylic (1S,2S)-2-(5-isobutyl-2-methyl-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)	0.80	7.42	-44.24	0	5	-1	71	222.268	4	↓ MOL2 SDF SMILES Flexibase

54699093

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(5-isobutyl-2-methyl-1,2,4-triazol-3-yl)cyclopropanecarboxylic (1R,2R)-2-(5-isobutyl-2-methyl-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)	0.80	7.44	-44.32	0	5	-1	71	222.268	4	↓ MOL2 SDF SMILES Flexibase

54699094

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(5-isobutyl-2-methyl-1,2,4-triazol-3-yl)cyclopropanecarboxylic (1R,2S)-2-(5-isobutyl-2-methyl-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)	0.80	7.6	-55.57	0	5	-1	71	222.268	4	↓ MOL2 SDF SMILES Flexibase

63011999

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-N,N-dimethyl-methanamine 1-(3-cyclopropyl-1H-1,2,4-triazo…

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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)	-0.25	4.76	-32.7	2	4	1	46	167.236	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.25	2.36	-6.67	1	4	0	45	166.228	3	↓ MOL2 SDF SMILES Flexibase

63012000

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-N,N-dimethyl-ethanamine 2-(3-cyclopropyl-1H-1,2,4-triazo…

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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)	0.16	5.59	-35.69	2	4	1	46	181.263	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.16	3.13	-6.14	1	4	0	45	180.255	4	↓ MOL2 SDF SMILES Flexibase

69732476

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)butan-1-amine 4-(5-cyclopropyl-1H-1,2,4-triazo…

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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)	-0.52	3.24	-45.6	4	4	1	69	181.263	5	↓ MOL2 SDF SMILES Flexibase

69838289

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)butan-2-amine (2S)-4-(5-cyclopropyl-1H-1,2,4-t…

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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)	-0.39	3.15	-44.08	4	4	1	69	181.263	4	↓ MOL2 SDF SMILES Flexibase

69838290

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)butan-2-amine (2R)-4-(5-cyclopropyl-1H-1,2,4-t…

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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)	-0.39	3.15	-43.86	4	4	1	69	181.263	4	↓ MOL2 SDF SMILES Flexibase

42041143

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid 2-(1H-1,2,4-triazol-3-yl)cyclopr…

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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)	-0.68	3.86	-47.92	1	5	-1	82	152.133	2	↓ MOL2 SDF SMILES Flexibase

42041146

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid 2-(1H-1,2,4-triazol-3-yl)cyclopr…

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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)	-0.68	4.45	-46.24	1	5	-1	82	152.133	2	↓ MOL2 SDF SMILES Flexibase

42041149

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid 2-(1H-1,2,4-triazol-3-yl)cyclopr…

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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)	-0.68	4.46	-46.13	1	5	-1	82	152.133	2	↓ MOL2 SDF SMILES Flexibase

42041152

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid 2-(1H-1,2,4-triazol-3-yl)cyclopr…

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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)	-0.68	4	-47.89	1	5	-1	82	152.133	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 21551
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 = 21551 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=21551&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": "21551"        

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