ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

37075265

Analogs

27106423

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(R)-cyclopropyl(phenyl)methyl]-1-(3-pyridyl)ethanamine (1S)-N-[(R)-cyclopropyl(phenyl)m…

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)	3.27	8.92	-38.41	2	2	1	29	253.369	5	↓ MOL2 SDF SMILES Flexibase

37075266

Analogs

27106423

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(R)-cyclopropyl(phenyl)methyl]-1-(3-pyridyl)ethanamine (1R)-N-[(R)-cyclopropyl(phenyl)m…

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)	3.27	8.92	-39.31	2	2	1	29	253.369	5	↓ MOL2 SDF SMILES Flexibase

37075267

Analogs

27106423

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(S)-cyclopropyl(phenyl)methyl]-1-(3-pyridyl)ethanamine (1S)-N-[(S)-cyclopropyl(phenyl)m…

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)	3.27	9.13	-38.87	2	2	1	29	253.369	5	↓ MOL2 SDF SMILES Flexibase

37075268

Analogs

27106423

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(S)-cyclopropyl(phenyl)methyl]-1-(3-pyridyl)ethanamine (1R)-N-[(S)-cyclopropyl(phenyl)m…

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)	3.27	9.08	-39.09	2	2	1	29	253.369	5	↓ MOL2 SDF SMILES Flexibase

37228931

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(R)-cyclopropyl(p-tolyl)methyl]-1-(3-pyridyl)ethanamine (1S)-N-[(R)-cyclopropyl(p-tolyl)…

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)	3.72	9.61	-38.5	2	2	1	29	267.396	5	↓ MOL2 SDF SMILES Flexibase

37228932

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(S)-cyclopropyl(p-tolyl)methyl]-1-(3-pyridyl)ethanamine (1S)-N-[(S)-cyclopropyl(p-tolyl)…

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)	3.72	9.81	-38.87	2	2	1	29	267.396	5	↓ MOL2 SDF SMILES Flexibase

37228933

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(R)-cyclopropyl(p-tolyl)methyl]-1-(3-pyridyl)ethanamine (1R)-N-[(R)-cyclopropyl(p-tolyl)…

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)	3.72	9.6	-39.32	2	2	1	29	267.396	5	↓ MOL2 SDF SMILES Flexibase

37228934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(S)-cyclopropyl(p-tolyl)methyl]-1-(3-pyridyl)ethanamine (1R)-N-[(S)-cyclopropyl(p-tolyl)…

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)	3.72	9.76	-39.14	2	2	1	29	267.396	5	↓ MOL2 SDF SMILES Flexibase

37228973

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(R)-cyclopropyl-(4-methoxyphenyl)methyl]-1-(3-pyridyl)ethanamine (1S)-N-[(R)-cyclopropyl-(4-metho…

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)	3.33	8.23	-41.3	2	3	1	39	283.395	6	↓ MOL2 SDF SMILES Flexibase

37228974

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(R)-cyclopropyl-(4-methoxyphenyl)methyl]-1-(3-pyridyl)ethanamine (1R)-N-[(R)-cyclopropyl-(4-metho…

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)	3.33	8.21	-42.18	2	3	1	39	283.395	6	↓ MOL2 SDF SMILES Flexibase

37228975

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-1-(3-pyridyl)ethanamine (1S)-N-[(S)-cyclopropyl-(4-metho…

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)	3.33	8.42	-41.76	2	3	1	39	283.395	6	↓ MOL2 SDF SMILES Flexibase

37228976

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-1-(3-pyridyl)ethanamine (1R)-N-[(S)-cyclopropyl-(4-metho…

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)	3.33	8.38	-41.58	2	3	1	39	283.395	6	↓ MOL2 SDF SMILES Flexibase

37228977

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(R)-(4-chlorophenyl)-cyclopropyl-methyl]-1-(3-pyridyl)ethanamine (1S)-N-[(R)-(4-chlorophenyl)-cyc…

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)	3.95	9.45	-42.77	2	2	1	29	287.814	5	↓ MOL2 SDF SMILES Flexibase

37228978

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(R)-(4-chlorophenyl)-cyclopropyl-methyl]-1-(3-pyridyl)ethanamine (1R)-N-[(R)-(4-chlorophenyl)-cyc…

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)	3.95	9.44	-43.7	2	2	1	29	287.814	5	↓ MOL2 SDF SMILES Flexibase

37228979

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(S)-(4-chlorophenyl)-cyclopropyl-methyl]-1-(3-pyridyl)ethanamine (1S)-N-[(S)-(4-chlorophenyl)-cyc…

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)	3.95	9.65	-43.29	2	2	1	29	287.814	5	↓ MOL2 SDF SMILES Flexibase

37228980

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(S)-(4-chlorophenyl)-cyclopropyl-methyl]-1-(3-pyridyl)ethanamine (1R)-N-[(S)-(4-chlorophenyl)-cyc…

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)	3.95	9.6	-43.02	2	2	1	29	287.814	5	↓ MOL2 SDF SMILES Flexibase

37229075

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-1-(3-pyridyl)ethanamine (1S)-N-[(R)-cyclopropyl-(4-fluor…

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)	3.44	9	-43.74	2	2	1	29	271.359	5	↓ MOL2 SDF SMILES Flexibase

37229076

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-1-(3-pyridyl)ethanamine (1R)-N-[(R)-cyclopropyl-(4-fluor…

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)	3.44	8.98	-44.64	2	2	1	29	271.359	5	↓ MOL2 SDF SMILES Flexibase

37229077

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1-(3-pyridyl)ethanamine (1S)-N-[(S)-cyclopropyl-(4-fluor…

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)	3.44	9.19	-44.22	2	2	1	29	271.359	5	↓ MOL2 SDF SMILES Flexibase

37229078

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-1-(3-pyridyl)ethanamine (1R)-N-[(S)-cyclopropyl-(4-fluor…

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)	3.44	9.15	-44.01	2	2	1	29	271.359	5	↓ MOL2 SDF SMILES Flexibase

37232252

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-1-(4-fluorophenyl)-N-(3-pyridylmethyl)methanamine (1R)-1-cyclopropyl-1-(4-fluoroph…

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)	2.88	8.61	-48.39	2	2	1	29	257.332	5	↓ MOL2 SDF SMILES Flexibase

37232253

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-1-(4-fluorophenyl)-N-(3-pyridylmethyl)methanamine (1S)-1-cyclopropyl-1-(4-fluoroph…

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)	2.88	8.62	-48.45	2	2	1	29	257.332	5	↓ MOL2 SDF SMILES Flexibase

37235996

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N-[(6-methoxy-3-pyridyl)methyl]-1-(p-tolyl)methanamine (1R)-1-cyclopropyl-N-[(6-methoxy…

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)	3.56	7.72	-45.79	2	3	1	39	283.395	6	↓ MOL2 SDF SMILES Flexibase

37235998

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-N-[(6-methoxy-3-pyridyl)methyl]-1-(p-tolyl)methanamine (1S)-1-cyclopropyl-N-[(6-methoxy…

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)	3.56	7.72	-45.7	2	3	1	39	283.395	6	↓ MOL2 SDF SMILES Flexibase

37236047

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(4-chlorophenyl)-1-cyclopropyl-N-[(6-methoxy-3-pyridyl)methyl]methanamine (1R)-1-(4-chlorophenyl)-1-cyclop…

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)	3.79	7.55	-50.33	2	3	1	39	303.813	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	7.08	-5.12	1	3	0	34	302.805	6	↓ MOL2 SDF SMILES Flexibase

37236049

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(4-chlorophenyl)-1-cyclopropyl-N-[(6-methoxy-3-pyridyl)methyl]methanamine (1S)-1-(4-chlorophenyl)-1-cyclop…

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)	3.79	7.56	-50.38	2	3	1	39	303.813	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	6.55	-6.01	1	3	0	34	302.805	6	↓ MOL2 SDF SMILES Flexibase

37236116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-1-(4-fluorophenyl)-N-[(6-methoxy-3-pyridyl)methyl]methanamine (1R)-1-cyclopropyl-1-(4-fluoroph…

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)	3.27	7.09	-51.39	2	3	1	39	287.358	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.27	6.63	-5.77	1	3	0	34	286.35	6	↓ MOL2 SDF SMILES Flexibase

37236118

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-1-(4-fluorophenyl)-N-[(6-methoxy-3-pyridyl)methyl]methanamine (1S)-1-cyclopropyl-1-(4-fluoroph…

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)	3.27	7.1	-51.44	2	3	1	39	287.358	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.27	6.1	-6.79	1	3	0	34	286.35	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 135556
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 = 135556 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=135556&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": "135556"        

    });
</script>

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