ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

44018158

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5S,6R)-4-hydroxy-6-[(2S,3S,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-5-(sulfoamino)-2-(sulfoox (2S,3R,4S,5S,6R)-4-hydroxy-6-[(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)	-6.21	-14.83	-298.9	5	21	-4	351	619.51	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-6.21	-15.66	-446.42	4	21	-5	353	618.502	12	↓ MOL2 SDF SMILES Flexibase

44018160

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4S,5S,6R)-4-hydroxy-6-[(2S,3S,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-5-(sulfoamino)-2-(sulfoox (2S,3S,4S,5S,6R)-4-hydroxy-6-[(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)	-6.21	-14.78	-307.38	5	21	-4	351	619.51	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-6.21	-15.59	-462.8	4	21	-5	353	618.502	12	↓ MOL2 SDF SMILES Flexibase

44018162

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4R,5S,6R)-4-hydroxy-6-[(2S,3S,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-5-(sulfoamino)-2-(sulfoox (2S,3R,4R,5S,6R)-4-hydroxy-6-[(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)	-6.21	-15.78	-284.92	5	21	-4	351	619.51	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-6.21	-16.08	-442.67	4	21	-5	353	618.502	12	↓ MOL2 SDF SMILES Flexibase

44018164

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4R,5S,6R)-4-hydroxy-6-[(2S,3S,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-5-(sulfoamino)-2-(sulfoox (2S,3S,4R,5S,6R)-4-hydroxy-6-[(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)	-6.21	-15.57	-301.04	5	21	-4	351	619.51	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-6.21	-15.8	-458.4	4	21	-5	353	618.502	12	↓ MOL2 SDF SMILES Flexibase

44019011

Analogs

22046595
22046596
22046601

Draw Identity 99% 90% 80% 70%

Popular Name: beta-D-GlcpNAc-(1->2)-beta-D-Glcp beta-D-GlcpNAc-(1->2)-beta-D-Glcp

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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)	-4.58	-14.91	-20.58	8	12	0	198	383.35	5	↓ MOL2 SDF SMILES Flexibase

44019097

Analogs

22047463
22047468
22047474

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)te [(2R,3S,4R,5R,6R)-5-acetamido-4,…

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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)	-5.47	-15.71	-59.27	7	15	-1	245	462.406	7	↓ MOL2 SDF SMILES Flexibase

35636129

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R,3S,4R,5S,6S)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-te N-[(2R,3S,4R,5S,6S)-2,4-dihydrox…

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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)	-4.00	-11.41	-18.79	7	11	0	178	367.351	4	↓ MOL2 SDF SMILES Flexibase

35636131

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R,3S,4R,5S,6S)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyl-te N-[(2R,3S,4R,5S,6S)-2,4-dihydrox…

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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)	-4.00	-11.75	-18.59	7	11	0	178	367.351	4	↓ MOL2 SDF SMILES Flexibase

35636133

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R,3S,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-te N-[(2R,3S,4R,5S,6R)-2,4-dihydrox…

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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)	-4.00	-12	-18.76	7	11	0	178	367.351	4	↓ MOL2 SDF SMILES Flexibase

35636134

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R,3S,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyl-te N-[(2R,3S,4R,5S,6R)-2,4-dihydrox…

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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)	-4.00	-12.35	-18.63	7	11	0	178	367.351	4	↓ MOL2 SDF SMILES Flexibase

35636144

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R,3S,4R,5R,6S)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxym N-[(2R,3S,4R,5R,6S)-2,4-dihydrox…

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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)	-4.70	-13.4	-18.57	8	12	0	198	383.35	5	↓ MOL2 SDF SMILES Flexibase

35636146

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R,3S,4R,5R,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxym N-[(2R,3S,4R,5R,6R)-2,4-dihydrox…

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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)	-4.70	-13.64	-14.12	8	12	0	198	383.35	5	↓ MOL2 SDF SMILES Flexibase

35636165

Analogs

22046595
22046596
22046601

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxym N-[(2S,3S,4R,5S,6S)-4,5-dihydrox…

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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)	-4.58	-13.9	-21.58	8	12	0	198	383.35	5	↓ MOL2 SDF SMILES Flexibase

35636167

Analogs

22046595
22046596
22046601

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxym N-[(2S,3S,4R,5S,6R)-4,5-dihydrox…

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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)	-4.58	-13.54	-18	8	12	0	198	383.35	5	↓ MOL2 SDF SMILES Flexibase

35636225

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R,3S,4S,5S,6S)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxym N-[(2R,3S,4S,5S,6S)-2,4-dihydrox…

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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)	-4.70	-15.04	-19.22	8	12	0	198	383.35	5	↓ MOL2 SDF SMILES Flexibase

35636227

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R,3S,4S,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxym N-[(2R,3S,4S,5S,6R)-2,4-dihydrox…

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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)	-4.70	-14.35	-20.45	8	12	0	198	383.35	5	↓ MOL2 SDF SMILES Flexibase

35636232

Analogs

22047463
22047468
22047474

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S,4R,5S,6R)-5-acetamido-4,6-dihydroxy-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)te [(2S,3S,4R,5S,6R)-5-acetamido-4,…

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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)	-5.47	-14.52	-54.27	7	15	-1	245	462.406	7	↓ MOL2 SDF SMILES Flexibase

35636234

Analogs

22047463
22047468
22047474

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S,4R,5S,6R)-5-acetamido-4,6-dihydroxy-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)te [(2R,3S,4R,5S,6R)-5-acetamido-4,…

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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)	-5.47	-14.68	-51.33	7	15	-1	245	462.406	7	↓ MOL2 SDF SMILES Flexibase

35636285

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-Allyloxycarbonyl-��-lactosamine N-Allyloxycarbonyl-��-lactosamine

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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)	-1.85	-11.96	-13.28	8	13	0	208	425.387	8	↓ MOL2 SDF SMILES Flexibase

35636287

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-Allyloxycarbonyl-��-lactosamine N-Allyloxycarbonyl-��-lactosamine

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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)	-1.85	-12.93	-19.2	8	13	0	208	425.387	8	↓ MOL2 SDF SMILES Flexibase

35636289

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-Allyloxycarbonyl-��-lactosamine N-Allyloxycarbonyl-��-lactosamine

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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)	-1.85	-12.82	-13.62	8	13	0	208	425.387	8	↓ MOL2 SDF SMILES Flexibase

35636291

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-Allyloxycarbonyl-��-lactosamine N-Allyloxycarbonyl-��-lactosamine

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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)	-1.85	-13.26	-18.75	8	13	0	208	425.387	8	↓ MOL2 SDF SMILES Flexibase

36533541

Analogs

4228284

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,3R,4R,5S,6S)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxym N-[(2S,3R,4R,5S,6S)-2,4-dihydrox…

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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)	-4.70	-15.23	-14.46	8	12	0	198	383.35	5	↓ MOL2 SDF SMILES Flexibase

36533543

Analogs

4228284

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R,3R,4R,5S,6S)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxym N-[(2R,3R,4R,5S,6S)-2,4-dihydrox…

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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)	-4.70	-14.34	-14.3	8	12	0	198	383.35	5	↓ MOL2 SDF SMILES Flexibase

36533568

Analogs

4293708
4293709

Draw Identity 99% 90% 80% 70%

Popular Name: allyl allyl

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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)	-1.85	-13.58	-18.16	8	13	0	208	425.387	8	↓ MOL2 SDF SMILES Flexibase

36533570

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: allyl allyl

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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)	-1.85	-12.5	-10.96	8	13	0	208	425.387	8	↓ MOL2 SDF SMILES Flexibase

36533572

Analogs

4293708
4293709

Draw Identity 99% 90% 80% 70%

Popular Name: allyl allyl

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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)	-1.85	-14.08	-18.13	8	13	0	208	425.387	8	↓ MOL2 SDF SMILES Flexibase

36533574

Analogs

4293708
4293709

Draw Identity 99% 90% 80% 70%

Popular Name: allyl allyl

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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)	-1.85	-13.15	-11.59	8	13	0	208	425.387	8	↓ MOL2 SDF SMILES Flexibase

13544255

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosaminium(1+) N-acetyl-beta-D-glucosaminyl-(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)	-5.00	-15.85	-54.56	10	12	1	206	383.374	5	↓ MOL2 SDF SMILES Flexibase

13544387

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydrop (2R,3S,4S,5S,6R)-2-(hydroxymethy…

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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)	-4.45	-16.6	-15.27	8	11	0	190	342.297	4	↓ MOL2 SDF SMILES Flexibase

13545070

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,3S,4R,5R,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxym N-[(2S,3S,4R,5R,6R)-2,4-dihydrox…

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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)	-4.70	-14.18	-13.59	8	12	0	198	383.35	5	↓ MOL2 SDF SMILES Flexibase

56871066

Analogs

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Popular Name: (1->2)-beta-D-Glucuronosyl-D-glucuronate; 1,2-beta-D-Glucuronosyl-D-glucuronate; C04354 (1->2)-beta-D-Glucuronosyl-D-glu…

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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)	-4.47	-8.91	-95.4	6	13	-2	229	368.247	4	↓ MOL2 SDF SMILES Flexibase

14253923

Analogs

43284725
43284728
43284731
43284734
43285437

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Popular Name: Dodecyl a-D-maltopyranoside Dodecyl a-D-maltopyranoside

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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)	1.53	-5.95	-11.35	7	11	0	179	510.621	16	↓ MOL2 SDF SMILES Flexibase

65734159

Analogs

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Popular Name: allyl allyl

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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)	-1.85	-14.52	-21	8	13	0	208	425.387	8	↓ MOL2 SDF SMILES Flexibase

66157001

Analogs

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Popular Name: Nonyl b-D-maltopyranoside Nonyl b-D-maltopyranoside

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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)	0.01	-8.39	-10.28	7	11	0	179	468.54	13	↓ MOL2 SDF SMILES Flexibase

66157224

Analogs

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Popular Name: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydrop [(2R,3S,4S,5R,6R)-3,4,5-trihydro…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1-8-E	Carbonic Anhydrase I (cluster #8 Of 12), Eukaryotic	Eukaryotes	8750	0.26	Binding ≤ 10μM
CAH12-6-E	Carbonic Anhydrase XII (cluster #6 Of 9), Eukaryotic	Eukaryotes	138	0.36	Binding ≤ 10μM
CAH2-10-E	Carbonic Anhydrase II (cluster #10 Of 15), Eukaryotic	Eukaryotes	513	0.33	Binding ≤ 10μM
CAH9-7-E	Carbonic Anhydrase IX (cluster #7 Of 11), Eukaryotic	Eukaryotes	497	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	513	0.33	Binding ≤ 1μM
CAH9_HUMAN	Q16790	Carbonic Anhydrase IX, Human	497	0.33	Binding ≤ 1μM
CAH12_HUMAN	O43570	Carbonic Anhydrase XII, Human	138	0.36	Binding ≤ 1μM
CAH1_HUMAN	P00915	Carbonic Anhydrase I, Human	8750	0.26	Binding ≤ 10μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	513	0.33	Binding ≤ 10μM
CAH9_HUMAN	Q16790	Carbonic Anhydrase IX, Human	497	0.33	Binding ≤ 10μM
CAH12_HUMAN	O43570	Carbonic Anhydrase XII, Human	138	0.36	Binding ≤ 10μM

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	-18.84	-17.9	9	14	0	239	421.377	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-4.78	-18.35	-48.69	8	14	-1	236	420.369	6	↓ MOL2 SDF SMILES Flexibase

40441922

Analogs

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Popular Name: (2S,3R,4R,5S,6R)-5-acetamido-3-[(2S,3S,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyl-tetrahydropy (2S,3R,4R,5S,6R)-5-acetamido-3-[…

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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)	-4.50	-1.91	-55.89	7	13	0	203	435.43	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-4.50	-3.4	-52.07	6	13	-1	202	434.422	6	↓ MOL2 SDF SMILES Flexibase

40441923

Analogs

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Popular Name: (2S,3R,4R,5S,6R)-5-acetamido-3-[(2S,3S,4S,5R,6S)-3-acetamido-5-amino-4-hydroxy-6-methyl-tetrahydropy (2S,3R,4R,5S,6R)-5-acetamido-3-[…

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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)	-4.50	-2.64	-61.21	7	13	0	203	435.43	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-4.50	-3.57	-51.92	6	13	-1	202	434.422	6	↓ MOL2 SDF SMILES Flexibase

40441924

Analogs

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Popular Name: (2S,3R,4R,5S,6R)-5-acetamido-3-[(2S,3S,4R,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyl-tetrahydropy (2S,3R,4R,5S,6R)-5-acetamido-3-[…

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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)	-4.50	-3.33	-58.8	7	13	0	203	435.43	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-4.50	-4.21	-51.52	6	13	-1	202	434.422	6	↓ MOL2 SDF SMILES Flexibase

40441925

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4R,5S,6R)-5-acetamido-3-[(2S,3S,4R,5R,6S)-3-acetamido-5-amino-4-hydroxy-6-methyl-tetrahydropy (2S,3R,4R,5S,6R)-5-acetamido-3-[…

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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)	-4.50	-4.37	-55.27	7	13	0	203	435.43	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-4.50	-4.42	-51.27	6	13	-1	202	434.422	6	↓ MOL2 SDF SMILES Flexibase

40441978

Analogs

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Popular Name: N-[(2S,3R,4S,5S,6S)-6-(formamidomethyl)-4-hydroxy-2-methoxy-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-( N-[(2S,3R,4S,5S,6S)-6-(formamido…

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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	-10.56	-21.77	7	13	0	196	424.403	7	↓ MOL2 SDF SMILES Flexibase

40441980

Analogs

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Popular Name: N-[(2S,3S,4S,5S,6S)-6-(formamidomethyl)-4-hydroxy-2-methoxy-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-( N-[(2S,3S,4S,5S,6S)-6-(formamido…

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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	-10.42	-28.81	7	13	0	196	424.403	7	↓ MOL2 SDF SMILES Flexibase

40441982

Analogs

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Popular Name: N-[(2S,3R,4R,5S,6S)-6-(formamidomethyl)-4-hydroxy-2-methoxy-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-( N-[(2S,3R,4R,5S,6S)-6-(formamido…

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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	-11.01	-20.08	7	13	0	196	424.403	7	↓ MOL2 SDF SMILES Flexibase

40441984

Analogs

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Popular Name: N-[(2S,3S,4R,5S,6S)-6-(formamidomethyl)-4-hydroxy-2-methoxy-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-( N-[(2S,3S,4R,5S,6S)-6-(formamido…

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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	-10.73	-26.74	7	13	0	196	424.403	7	↓ MOL2 SDF SMILES Flexibase

40442291

Analogs

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Popular Name: N-[(2S,3R,4S,5S,6S)-5-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxy-tetrahydropyran-2- N-[(2S,3R,4S,5S,6S)-5-[(2R,3R,4R…

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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)	-3.16	-6.78	-15.17	5	12	0	165	425.431	8	↓ MOL2 SDF SMILES Flexibase

40442293

Analogs

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Popular Name: N-[(2S,3S,4S,5S,6S)-5-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxy-tetrahydropyran-2- N-[(2S,3S,4S,5S,6S)-5-[(2R,3R,4R…

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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)	-3.16	-6.74	-25.53	5	12	0	165	425.431	8	↓ MOL2 SDF SMILES Flexibase

40442295

Analogs

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Popular Name: N-[(2S,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxy-tetrahydropyran-2- N-[(2S,3R,4R,5S,6S)-5-[(2R,3R,4R…

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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)	-3.16	-7.32	-15.72	5	12	0	165	425.431	8	↓ MOL2 SDF SMILES Flexibase

40442297

Analogs

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Popular Name: N-[(2S,3S,4R,5S,6S)-5-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxy-tetrahydropyran-2- N-[(2S,3S,4R,5S,6S)-5-[(2R,3R,4R…

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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)	-3.16	-7.03	-24.62	5	12	0	165	425.431	8	↓ MOL2 SDF SMILES Flexibase

40442321

Analogs

44201952
44201954
44201956
44201958

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Popular Name: N-[(2S,3R,4S,5S,6S)-6-(aminomethyl)-4-hydroxy-2-methoxy-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydr N-[(2S,3R,4S,5S,6S)-6-(aminometh…

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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)	-4.67	-9.89	-52.83	9	12	1	195	397.401	6	↓ MOL2 SDF SMILES Flexibase

40442323

Analogs

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Popular Name: N-[(2S,3S,4S,5S,6S)-6-(aminomethyl)-4-hydroxy-2-methoxy-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydr N-[(2S,3S,4S,5S,6S)-6-(aminometh…

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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)	-4.67	-10.63	-56.31	9	12	1	195	397.401	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3744
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 = 3744 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3744&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": "3744"        

    });
</script>

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