ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52576652

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,5S)-5-(benzotriazol-1-ylmethyl)tetrahydrofuran-2-yl]methanamine [(2R,5S)-5-(benzotriazol-1-ylmet…

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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	2.31	-43.47	3	5	1	68	233.295	3	↓ MOL2 SDF SMILES Flexibase

52576653

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,5R)-5-(benzotriazol-1-ylmethyl)tetrahydrofuran-2-yl]methanamine [(2R,5R)-5-(benzotriazol-1-ylmet…

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)	0.52	2.37	-48	3	5	1	68	233.295	3	↓ MOL2 SDF SMILES Flexibase

52576654

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,5S)-5-(benzotriazol-1-ylmethyl)tetrahydrofuran-2-yl]methanamine [(2S,5S)-5-(benzotriazol-1-ylmet…

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)	0.52	2.32	-43.92	3	5	1	68	233.295	3	↓ MOL2 SDF SMILES Flexibase

52576655

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,5R)-5-(benzotriazol-1-ylmethyl)tetrahydrofuran-2-yl]methanamine [(2S,5R)-5-(benzotriazol-1-ylmet…

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)	0.52	2.24	-50.54	3	5	1	68	233.295	3	↓ MOL2 SDF SMILES Flexibase

52576693

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,5R)-5-(benzotriazol-1-ylmethyl)tetrahydrofuran-2-yl]-N-methyl-methanamine 1-[(2S,5R)-5-(benzotriazol-1-ylm…

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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)	1.50	4.15	-39.79	2	5	1	57	247.322	4	↓ MOL2 SDF SMILES Flexibase

52576694

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,5R)-5-(benzotriazol-1-ylmethyl)tetrahydrofuran-2-yl]-N-methyl-methanamine 1-[(2R,5R)-5-(benzotriazol-1-ylm…

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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)	1.50	4.23	-39.09	2	5	1	57	247.322	4	↓ MOL2 SDF SMILES Flexibase

52576695

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,5S)-5-(benzotriazol-1-ylmethyl)tetrahydrofuran-2-yl]-N-methyl-methanamine 1-[(2S,5S)-5-(benzotriazol-1-ylm…

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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)	1.50	4.22	-44.19	2	5	1	57	247.322	4	↓ MOL2 SDF SMILES Flexibase

52576696

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,5S)-5-(benzotriazol-1-ylmethyl)tetrahydrofuran-2-yl]-N-methyl-methanamine 1-[(2R,5S)-5-(benzotriazol-1-ylm…

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)	1.50	4.17	-45.85	2	5	1	57	247.322	4	↓ MOL2 SDF SMILES Flexibase

52576697

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-(benzotriazol-1-ylmethyl)tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2S,5R)-5-(benzotriazol-1-yl…

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)	1.53	5.01	-39.22	2	5	1	57	261.349	5	↓ MOL2 SDF SMILES Flexibase

52576698

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(benzotriazol-1-ylmethyl)tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2R,5R)-5-(benzotriazol-1-yl…

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)	1.53	5.08	-38.57	2	5	1	57	261.349	5	↓ MOL2 SDF SMILES Flexibase

52576699

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-(benzotriazol-1-ylmethyl)tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2S,5S)-5-(benzotriazol-1-yl…

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)	1.53	5.06	-43.31	2	5	1	57	261.349	5	↓ MOL2 SDF SMILES Flexibase

52576700

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-(benzotriazol-1-ylmethyl)tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2R,5S)-5-(benzotriazol-1-yl…

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)	1.53	5.02	-45.17	2	5	1	57	261.349	5	↓ MOL2 SDF SMILES Flexibase

52576701

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-(benzotriazol-1-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2S,5R)-5-(benzotriazol-1-yl…

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)	2.03	5.76	-39.93	2	5	1	57	275.376	6	↓ MOL2 SDF SMILES Flexibase

52576702

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(benzotriazol-1-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2R,5R)-5-(benzotriazol-1-yl…

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)	2.03	5.84	-39.29	2	5	1	57	275.376	6	↓ MOL2 SDF SMILES Flexibase

52576703

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-(benzotriazol-1-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2S,5S)-5-(benzotriazol-1-yl…

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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)	2.03	5.82	-44.25	2	5	1	57	275.376	6	↓ MOL2 SDF SMILES Flexibase

52576704

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-(benzotriazol-1-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2R,5S)-5-(benzotriazol-1-yl…

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)	2.03	5.77	-45.97	2	5	1	57	275.376	6	↓ MOL2 SDF SMILES Flexibase

52576705

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-(benzotriazol-1-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-2-amine N-[[(2S,5R)-5-(benzotriazol-1-yl…

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)	2.17	5.52	-38.38	2	5	1	57	275.376	5	↓ MOL2 SDF SMILES Flexibase

52576706

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(benzotriazol-1-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-2-amine N-[[(2R,5R)-5-(benzotriazol-1-yl…

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)	2.17	5.61	-37.08	2	5	1	57	275.376	5	↓ MOL2 SDF SMILES Flexibase

52576707

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-(benzotriazol-1-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-2-amine N-[[(2S,5S)-5-(benzotriazol-1-yl…

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)	2.17	5.57	-42.75	2	5	1	57	275.376	5	↓ MOL2 SDF SMILES Flexibase

52576708

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-(benzotriazol-1-ylmethyl)tetrahydrofuran-2-yl]methyl]propan-2-amine N-[[(2R,5S)-5-(benzotriazol-1-yl…

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)	2.17	5.54	-43.8	2	5	1	57	275.376	5	↓ MOL2 SDF SMILES Flexibase

52576713

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-(benzotriazol-1-ylmethyl)tetrahydrofuran-2-yl]methyl]-2-methyl-propan-2-amine N-[[(2S,5R)-5-(benzotriazol-1-yl…

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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)	2.69	5.96	-36.73	2	5	1	57	289.403	5	↓ MOL2 SDF SMILES Flexibase

52576714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(benzotriazol-1-ylmethyl)tetrahydrofuran-2-yl]methyl]-2-methyl-propan-2-amine N-[[(2R,5R)-5-(benzotriazol-1-yl…

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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)	2.69	6.04	-36.15	2	5	1	57	289.403	5	↓ MOL2 SDF SMILES Flexibase

52576715

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-(benzotriazol-1-ylmethyl)tetrahydrofuran-2-yl]methyl]-2-methyl-propan-2-amine N-[[(2S,5S)-5-(benzotriazol-1-yl…

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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)	2.69	6.02	-41.11	2	5	1	57	289.403	5	↓ MOL2 SDF SMILES Flexibase

52576716

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-(benzotriazol-1-ylmethyl)tetrahydrofuran-2-yl]methyl]-2-methyl-propan-2-amine N-[[(2R,5S)-5-(benzotriazol-1-yl…

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)	2.69	5.98	-42.37	2	5	1	57	289.403	5	↓ MOL2 SDF SMILES Flexibase

52576717

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-(benzotriazol-1-ylmethyl)tetrahydrofuran-2-yl]methyl]-2-methyl-propan-1-amine N-[[(2S,5R)-5-(benzotriazol-1-yl…

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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)	2.27	6.44	-40.11	2	5	1	57	289.403	6	↓ MOL2 SDF SMILES Flexibase

52576718

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(benzotriazol-1-ylmethyl)tetrahydrofuran-2-yl]methyl]-2-methyl-propan-1-amine N-[[(2R,5R)-5-(benzotriazol-1-yl…

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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)	2.27	6.52	-39.14	2	5	1	57	289.403	6	↓ MOL2 SDF SMILES Flexibase

52576719

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-(benzotriazol-1-ylmethyl)tetrahydrofuran-2-yl]methyl]-2-methyl-propan-1-amine N-[[(2S,5S)-5-(benzotriazol-1-yl…

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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)	2.27	6.52	-44.3	2	5	1	57	289.403	6	↓ MOL2 SDF SMILES Flexibase

52576720

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-(benzotriazol-1-ylmethyl)tetrahydrofuran-2-yl]methyl]-2-methyl-propan-1-amine N-[[(2R,5S)-5-(benzotriazol-1-yl…

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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)	2.27	6.46	-46.11	2	5	1	57	289.403	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 260678
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 = 260678 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=260678&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": "260678"        

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