ZINC 12

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ZINC Item

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35017564

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35017565

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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)	-0.14	4.19	-62.33	2	9	0	115	417.441	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.14	2.28	-51.56	1	9	-1	114	416.433	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.14	3.62	-43.36	3	9	1	112	418.449	5	↓ MOL2 SDF SMILES Flexibase

35017565

Analogs

35017564

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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)	-0.14	4.22	-62.47	2	9	0	115	417.441	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.14	2.43	-51.75	1	9	-1	114	416.433	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.14	3.58	-46.2	3	9	1	112	418.449	5	↓ MOL2 SDF SMILES Flexibase

35017571

Analogs

35017573

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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)	-1.27	1.15	-15.75	2	11	0	132	474.493	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.27	1.79	-55.36	1	11	-1	134	473.485	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.27	3.57	-45.5	3	11	1	133	475.501	6	↓ MOL2 SDF SMILES Flexibase

35017573

Analogs

35017571

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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)	-1.27	1.22	-15.92	2	11	0	132	474.493	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.27	1.83	-54.33	1	11	-1	134	473.485	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.27	3.2	-44.52	3	11	1	133	475.501	6	↓ MOL2 SDF SMILES Flexibase

35017575

Analogs

35017577

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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)	-0.12	-0.34	-17.96	2	11	0	132	482.538	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.12	0.29	-57.15	1	11	-1	134	481.53	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.12	1.35	-42.26	3	11	1	133	483.546	7	↓ MOL2 SDF SMILES Flexibase

35017577

Analogs

35017575

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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)	-0.12	-0.11	-18.03	2	11	0	132	482.538	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.12	0.51	-56.3	1	11	-1	134	481.53	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.12	1.59	-44.38	3	11	1	133	483.546	7	↓ MOL2 SDF SMILES Flexibase

35017579

Analogs

35017581

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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)	-0.78	-0.33	-23.08	2	11	0	145	495.533	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.78	0.29	-58.08	1	11	-1	148	494.525	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.78	1.36	-59.84	3	11	1	147	496.541	7	↓ MOL2 SDF SMILES Flexibase

35017581

Analogs

35017579

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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)	-0.78	-0.33	-27.73	2	11	0	145	495.533	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.78	0.28	-69.88	1	11	-1	148	494.525	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.78	1.38	-60.59	3	11	1	147	496.541	7	↓ MOL2 SDF SMILES Flexibase

35017592

Analogs

35017594

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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)	-0.12	2.04	-70.15	2	10	0	132	453.496	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.12	-0.14	-59.62	1	10	-1	131	452.488	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.12	1.55	-45.11	3	10	1	130	454.504	6	↓ MOL2 SDF SMILES Flexibase

35017594

Analogs

35017592

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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)	-0.12	2.15	-61.59	2	10	0	132	453.496	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.12	0.44	-50.52	1	10	-1	131	452.488	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.12	1.45	-42.51	3	10	1	130	454.504	6	↓ MOL2 SDF SMILES Flexibase

35017596

Analogs

35017598
38453438

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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)	0.60	-0.23	-11.41	3	7	0	100	332.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.60	0.39	-52.08	2	7	-1	103	331.327	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.60	1.67	-75.49	3	7	0	107	332.335	3	↓ MOL2 SDF SMILES Flexibase

35017598

Analogs

38453438
35017596

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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)	0.60	-0.27	-10.62	3	7	0	100	332.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.60	1.67	-75.44	3	7	0	107	332.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.60	1.05	-57.86	4	7	1	104	333.343	3	↓ MOL2 SDF SMILES Flexibase

35017600

Analogs

35017602

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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)	0.21	1.98	-13.51	2	8	0	108	374.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.21	2.6	-50.28	1	8	-1	111	373.364	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.21	3.7	-47.57	3	8	1	110	375.38	3	↓ MOL2 SDF SMILES Flexibase

35017602

Analogs

35017600

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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)	0.21	2	-13.69	2	8	0	108	374.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.21	2.62	-50.63	1	8	-1	111	373.364	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.21	3.71	-47.29	3	8	1	110	375.38	3	↓ MOL2 SDF SMILES Flexibase

35017604

Analogs

35017606

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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)	-0.92	1.39	-16.07	2	10	0	128	431.424	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.92	2.01	-50.26	1	10	-1	131	430.416	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.92	3.1	-46.88	3	10	1	130	432.432	4	↓ MOL2 SDF SMILES Flexibase

35017606

Analogs

35017604

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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)	-0.92	1.36	-15.6	2	10	0	128	431.424	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.92	1.98	-49.62	1	10	-1	131	430.416	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.92	3.07	-47.06	3	10	1	130	432.432	4	↓ MOL2 SDF SMILES Flexibase

35017628

Analogs

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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)	0.64	4.11	-53.31	3	9	1	112	432.476	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.64	2.34	-51.88	1	9	-1	114	430.46	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.64	4.73	-79.29	2	9	0	115	431.468	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 15017
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 = 15017 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15017&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": "15017"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results