ZINC 12

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69889525

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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)	1.56	4.18	-40.6	2	3	1	39	241.38	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	2.97	-4.91	1	3	0	34	240.372	3	↓ MOL2 SDF SMILES Flexibase

69889527

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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)	1.56	4.17	-41.28	2	3	1	39	241.38	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	3	-4.94	1	3	0	34	240.372	3	↓ MOL2 SDF SMILES Flexibase

69889528

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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)	1.62	4.63	-40.5	2	3	1	39	241.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	3.43	-5.45	1	3	0	34	240.372	4	↓ MOL2 SDF SMILES Flexibase

69889531

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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)	1.62	4.8	-39.52	2	3	1	39	241.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	3.71	-5.26	1	3	0	34	240.372	4	↓ MOL2 SDF SMILES Flexibase

69889533

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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)	1.62	4.8	-40.71	2	3	1	39	241.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	3.91	-5.64	1	3	0	34	240.372	4	↓ MOL2 SDF SMILES Flexibase

69889536

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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)	1.62	4.63	-41.18	2	3	1	39	241.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	3.42	-6.02	1	3	0	34	240.372	4	↓ MOL2 SDF SMILES Flexibase

69889539

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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)	1.12	3.8	-40.26	2	3	1	39	227.353	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	2.59	-4.93	1	3	0	34	226.345	3	↓ MOL2 SDF SMILES Flexibase

69889540

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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)	1.12	3.53	-40.64	2	3	1	39	227.353	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	2.34	-4.83	1	3	0	34	226.345	3	↓ MOL2 SDF SMILES Flexibase

69889542

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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)	1.12	3.53	-40	2	3	1	39	227.353	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	2.32	-4.85	1	3	0	34	226.345	3	↓ MOL2 SDF SMILES Flexibase

69889543

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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)	1.12	3.8	-40.99	2	3	1	39	227.353	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	2.61	-4.9	1	3	0	34	226.345	3	↓ MOL2 SDF SMILES Flexibase

69889825

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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)	1.96	4.79	-40.34	2	3	1	39	241.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	3.6	-5.19	1	3	0	34	240.372	5	↓ MOL2 SDF SMILES Flexibase

69889827

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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)	1.96	4.97	-39.53	2	3	1	39	241.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	3.88	-5.1	1	3	0	34	240.372	5	↓ MOL2 SDF SMILES Flexibase

69889829

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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)	1.96	4.97	-40.69	2	3	1	39	241.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	4.08	-5.5	1	3	0	34	240.372	5	↓ MOL2 SDF SMILES Flexibase

69889831

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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)	1.96	4.79	-41.08	2	3	1	39	241.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	3.59	-5.72	1	3	0	34	240.372	5	↓ MOL2 SDF SMILES Flexibase

69889834

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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)	1.84	4.24	-40.44	2	3	1	39	241.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.84	3.07	-5.26	1	3	0	34	240.372	4	↓ MOL2 SDF SMILES Flexibase

69889836

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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)	1.84	4.26	-40.54	2	3	1	39	241.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.84	3.08	-5.16	1	3	0	34	240.372	4	↓ MOL2 SDF SMILES Flexibase

69889839

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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)	1.84	4.22	-41.32	2	3	1	39	241.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.84	3.02	-5.81	1	3	0	34	240.372	4	↓ MOL2 SDF SMILES Flexibase

69889840

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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)	1.84	4.29	-41.1	2	3	1	39	241.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.84	3.09	-5.9	1	3	0	34	240.372	4	↓ MOL2 SDF SMILES Flexibase

69889841

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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)	1.34	3.58	-40.36	2	3	1	39	227.353	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	2.4	-5.4	1	3	0	34	226.345	3	↓ MOL2 SDF SMILES Flexibase

69889842

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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)	1.34	3.58	-41.05	2	3	1	39	227.353	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	2.38	-6.07	1	3	0	34	226.345	3	↓ MOL2 SDF SMILES Flexibase

69889844

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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)	1.40	4.02	-40.31	2	3	1	39	227.353	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	2.83	-5.24	1	3	0	34	226.345	4	↓ MOL2 SDF SMILES Flexibase

69889846

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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)	1.40	4.21	-39.38	2	3	1	39	227.353	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	3.1	-5.12	1	3	0	34	226.345	4	↓ MOL2 SDF SMILES Flexibase

69889848

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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)	1.40	4.2	-40.53	2	3	1	39	227.353	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	3.3	-5.54	1	3	0	34	226.345	4	↓ MOL2 SDF SMILES Flexibase

69889849

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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)	1.40	4.02	-40.96	2	3	1	39	227.353	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	2.81	-5.87	1	3	0	34	226.345	4	↓ MOL2 SDF SMILES Flexibase

69889851

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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)	0.90	3.2	-40.08	2	3	1	39	213.326	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	2	-5.47	1	3	0	34	212.318	3	↓ MOL2 SDF SMILES Flexibase

69889854

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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)	0.90	2.92	-39.83	2	3	1	39	213.326	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	1.74	-5.34	1	3	0	34	212.318	3	↓ MOL2 SDF SMILES Flexibase

69889856

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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)	0.90	2.92	-40.41	2	3	1	39	213.326	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	1.72	-5.94	1	3	0	34	212.318	3	↓ MOL2 SDF SMILES Flexibase

69889858

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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)	0.90	3.19	-40.82	2	3	1	39	213.326	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	1.99	-6.04	1	3	0	34	212.318	3	↓ MOL2 SDF SMILES Flexibase

69889861

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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)	1.64	4.55	-40.52	2	3	1	39	241.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	3.36	-5.13	1	3	0	34	240.372	4	↓ MOL2 SDF SMILES Flexibase

69889862

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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)	1.64	4.79	-39.65	2	3	1	39	241.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	3.7	-4.93	1	3	0	34	240.372	4	↓ MOL2 SDF SMILES Flexibase

69889863

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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)	1.64	4.73	-40.72	2	3	1	39	241.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	3.81	-5.47	1	3	0	34	240.372	4	↓ MOL2 SDF SMILES Flexibase

69889864

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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)	1.64	4.61	-41.21	2	3	1	39	241.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	3.41	-5.58	1	3	0	34	240.372	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 490160
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 = 490160 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=490160&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": "490160"        

    });
</script>

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations