ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

19989692

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(2R,6R)-2,6-dimethylcyclohexyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(2R,6R)-2,6-dimethylcycl…

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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)	2.93	8.61	-33.91	2	2	1	30	248.39	2	↓ MOL2 SDF SMILES Flexibase

19989696

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(2R,6S)-2,6-dimethylcyclohexyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(2R,6S)-2,6-dimethylcycl…

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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)	2.93	8.13	-34.84	2	2	1	30	248.39	2	↓ MOL2 SDF SMILES Flexibase

19989703

Analogs

21813327
21813328
21816251
21816253
21816255

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(2S,6S)-2,6-dimethylcyclohexyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(2S,6S)-2,6-dimethylcycl…

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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)	2.93	8.36	-34.33	2	2	1	30	248.39	2	↓ MOL2 SDF SMILES Flexibase

37108036

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2,6,6-trimethyl-N-(4-methylcyclohexyl)-5,7-dihydro-4H-benzofuran-4-amine (4S)-2,6,6-trimethyl-N-(4-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)	3.33	9.67	-36.6	2	2	1	30	276.444	2	↓ MOL2 SDF SMILES Flexibase

37108037

Analogs

44685980
44685983
44685998
44686001
20439499

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2,6,6-trimethyl-N-(4-methylcyclohexyl)-5,7-dihydro-4H-benzofuran-4-amine (4R)-2,6,6-trimethyl-N-(4-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)	3.33	9.45	-36.69	2	2	1	30	276.444	2	↓ MOL2 SDF SMILES Flexibase

37108046

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-(4-ethylcyclohexyl)-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4R)-N-(4-ethylcyclohexyl)-2,6,6…

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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)	4.02	9.7	-38.49	2	2	1	30	290.471	3	↓ MOL2 SDF SMILES Flexibase

37108047

Analogs

44685980
44685983
44685998
44686001
20439499

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(4-ethylcyclohexyl)-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4S)-N-(4-ethylcyclohexyl)-2,6,6…

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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)	4.02	10.35	-34.82	2	2	1	30	290.471	3	↓ MOL2 SDF SMILES Flexibase

37108054

Analogs

44685817
44685820
44686191
44686194
44686342

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2,6,6-trimethyl-N-[(1R,2S)-2-methylcyclohexyl]-5,7-dihydro-4H-benzofuran-4-amine (4S)-2,6,6-trimethyl-N-[(1R,2S)-…

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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)	3.80	8.96	-37.06	2	2	1	30	276.444	2	↓ MOL2 SDF SMILES Flexibase

37108055

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2,6,6-trimethyl-N-[(1R,2S)-2-methylcyclohexyl]-5,7-dihydro-4H-benzofuran-4-amine (4R)-2,6,6-trimethyl-N-[(1R,2S)-…

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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)	3.80	9.54	-35.3	2	2	1	30	276.444	2	↓ MOL2 SDF SMILES Flexibase

37108056

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2,6,6-trimethyl-N-[(1S,2S)-2-methylcyclohexyl]-5,7-dihydro-4H-benzofuran-4-amine (4S)-2,6,6-trimethyl-N-[(1S,2S)-…

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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)	3.80	9.71	-34.69	2	2	1	30	276.444	2	↓ MOL2 SDF SMILES Flexibase

37108057

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2,6,6-trimethyl-N-[(1S,2S)-2-methylcyclohexyl]-5,7-dihydro-4H-benzofuran-4-amine (4R)-2,6,6-trimethyl-N-[(1S,2S)-…

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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)	3.80	9.13	-36.18	2	2	1	30	276.444	2	↓ MOL2 SDF SMILES Flexibase

37108058

Analogs

44685980
44685983
44685998
44686001
20439499

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2,6,6-trimethyl-N-[(1R,3S)-3-methylcyclohexyl]-5,7-dihydro-4H-benzofuran-4-amine (4S)-2,6,6-trimethyl-N-[(1R,3S)-…

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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)	3.57	9.07	-38.15	2	2	1	30	276.444	2	↓ MOL2 SDF SMILES Flexibase

37108059

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2,6,6-trimethyl-N-[(1R,3S)-3-methylcyclohexyl]-5,7-dihydro-4H-benzofuran-4-amine (4R)-2,6,6-trimethyl-N-[(1R,3S)-…

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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)	3.57	9.66	-36.55	2	2	1	30	276.444	2	↓ MOL2 SDF SMILES Flexibase

37108060

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2,6,6-trimethyl-N-[(1S,3S)-3-methylcyclohexyl]-5,7-dihydro-4H-benzofuran-4-amine (4S)-2,6,6-trimethyl-N-[(1S,3S)-…

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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)	3.57	9.42	-36.21	2	2	1	30	276.444	2	↓ MOL2 SDF SMILES Flexibase

37108061

Analogs

44685980
44685983
44685998
44686001
20439499

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2,6,6-trimethyl-N-[(1S,3S)-3-methylcyclohexyl]-5,7-dihydro-4H-benzofuran-4-amine (4R)-2,6,6-trimethyl-N-[(1S,3S)-…

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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)	3.57	8.84	-37.99	2	2	1	30	276.444	2	↓ MOL2 SDF SMILES Flexibase

37108062

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(2S,6R)-2,6-dimethylcyclohexyl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4S)-N-[(2S,6R)-2,6-dimethylcycl…

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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)	4.04	10.08	-31.12	2	2	1	30	290.471	2	↓ MOL2 SDF SMILES Flexibase

37108063

Analogs

44685817
44685820
44686191
44686194
44686342

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(2S,6R)-2,6-dimethylcyclohexyl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4R)-N-[(2S,6R)-2,6-dimethylcycl…

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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)	4.04	9.82	-33.14	2	2	1	30	290.471	2	↓ MOL2 SDF SMILES Flexibase

37108064

Analogs

44685817
44685820
44686191
44686194
44686342

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(2S,6S)-2,6-dimethylcyclohexyl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4S)-N-[(2S,6S)-2,6-dimethylcycl…

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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)	4.04	9.71	-33.77	2	2	1	30	290.471	2	↓ MOL2 SDF SMILES Flexibase

37108065

Analogs

44685817
44685820
44686191
44686194
44686342

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(2S,6S)-2,6-dimethylcyclohexyl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4R)-N-[(2S,6S)-2,6-dimethylcycl…

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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)	4.04	9.99	-33.27	2	2	1	30	290.471	2	↓ MOL2 SDF SMILES Flexibase

37242115

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S,2R)-2-methoxycyclohexyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(1S,2R)-2-methoxycyclohe…

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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)	1.92	5.97	-36.54	2	3	1	39	250.362	3	↓ MOL2 SDF SMILES Flexibase

37242117

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S,2S)-2-methoxycyclohexyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(1S,2S)-2-methoxycyclohe…

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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	5.87	-33.6	2	3	1	39	250.362	3	↓ MOL2 SDF SMILES Flexibase

37242119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R,2R)-2-methoxycyclohexyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(1R,2R)-2-methoxycyclohe…

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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)	1.92	6.45	-33.7	2	3	1	39	250.362	3	↓ MOL2 SDF SMILES Flexibase

37242121

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R,2S)-2-methoxycyclohexyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(1R,2S)-2-methoxycyclohe…

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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	6.58	-35.02	2	3	1	39	250.362	3	↓ MOL2 SDF SMILES Flexibase

37314226

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R,2S)-2-methoxycyclohexyl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4S)-N-[(1R,2S)-2-methoxycyclohe…

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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)	3.03	7.7	-36.65	2	3	1	39	292.443	3	↓ MOL2 SDF SMILES Flexibase

37314227

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R,2S)-2-methoxycyclohexyl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4R)-N-[(1R,2S)-2-methoxycyclohe…

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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)	3.03	8.31	-35.15	2	3	1	39	292.443	3	↓ MOL2 SDF SMILES Flexibase

37314228

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S,2S)-2-methoxycyclohexyl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4S)-N-[(1S,2S)-2-methoxycyclohe…

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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)	3.03	8.19	-33.8	2	3	1	39	292.443	3	↓ MOL2 SDF SMILES Flexibase

37314229

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S,2S)-2-methoxycyclohexyl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4R)-N-[(1S,2S)-2-methoxycyclohe…

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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)	3.03	7.61	-33.72	2	3	1	39	292.443	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 54716
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 = 54716 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

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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', {
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