ZINC 12

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ZINC Item

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22693151

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)	3.04	5.54	-16.51	2	8	0	103	474.51	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	5.55	-52.78	1	8	-1	105	473.502	9	↓ MOL2 SDF SMILES Flexibase

22694576

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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)	3.04	6.07	-16.86	2	8	0	103	474.51	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	6.09	-49.91	1	8	-1	105	473.502	9	↓ MOL2 SDF SMILES Flexibase

22695294

Analogs

25462042

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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)	4.12	7.2	-15.1	2	6	0	85	446.475	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.12	7.2	-49.42	1	6	-1	87	445.467	7	↓ MOL2 SDF SMILES Flexibase

22695297

Analogs

25462042

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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)	4.12	7.19	-18.08	2	6	0	85	446.475	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.12	7.19	-52.71	1	6	-1	87	445.467	7	↓ MOL2 SDF SMILES Flexibase

22695773

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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)	3.62	8.79	-48.64	0	6	-1	78	441.504	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	8.7	-12.8	1	6	0	76	442.512	7	↓ MOL2 SDF SMILES Flexibase

22696904

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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)	2.84	5.34	-22.16	2	7	0	109	476.551	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	5.34	-56.27	1	7	-1	111	475.543	7	↓ MOL2 SDF SMILES Flexibase

22696907

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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)	2.84	5.34	-21.77	2	7	0	109	476.551	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	5.34	-57.15	1	7	-1	111	475.543	7	↓ MOL2 SDF SMILES Flexibase

22699475

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32235706

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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)	4.03	6.5	-15.35	2	6	0	85	450.438	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.03	6.52	-50.54	1	6	-1	87	449.43	8	↓ MOL2 SDF SMILES Flexibase

13261952

Analogs

12552339

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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)	3.36	7.16	-65.6	2	7	-1	115	441.46	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	7.2	-122.58	1	7	-2	117	440.452	7	↓ MOL2 SDF SMILES Flexibase

13261955

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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)	3.20	7.03	-60.86	2	8	-1	125	465.507	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	7.08	-114.43	1	8	-2	127	464.499	9	↓ MOL2 SDF SMILES Flexibase

13262056

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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)	3.47	7.34	-67.19	2	7	-1	115	441.46	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	7.37	-124.06	1	7	-2	117	440.452	7	↓ MOL2 SDF SMILES Flexibase

13262057

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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)	3.47	7.33	-66.4	2	7	-1	115	441.46	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	7.36	-123.84	1	7	-2	117	440.452	7	↓ MOL2 SDF SMILES Flexibase

13262058

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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)	3.76	7.84	-61.41	2	8	-1	125	479.534	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.76	7.89	-115.34	1	8	-2	127	478.526	9	↓ MOL2 SDF SMILES Flexibase

13262059

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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)	3.76	8.43	-58.54	2	8	-1	125	479.534	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.76	8.47	-111.51	1	8	-2	127	478.526	9	↓ MOL2 SDF SMILES Flexibase

25462042

Analogs

32233544
32602002
24092149
22695294
22695297

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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)	4.04	8.92	-48.95	0	6	-1	78	495.474	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.04	8.94	-14.28	1	6	0	76	496.482	8	↓ MOL2 SDF SMILES Flexibase

13668868

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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)	3.92	9.21	-19.02	1	5	0	66	394.496	6	↓ MOL2 SDF SMILES Flexibase

13668996

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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)	5.76	11.73	-19.06	1	5	0	66	450.604	7	↓ MOL2 SDF SMILES Flexibase

13668997

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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)	5.76	11.7	-19.29	1	5	0	66	450.604	7	↓ MOL2 SDF SMILES Flexibase

13669388

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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)	5.96	10.69	-13.99	2	5	0	75	450.604	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.96	10.72	-55.09	1	5	-1	77	449.596	7	↓ MOL2 SDF SMILES Flexibase

13669389

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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)	5.96	10.69	-14.06	2	5	0	75	450.604	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.96	10.72	-55.25	1	5	-1	77	449.596	7	↓ MOL2 SDF SMILES Flexibase

13669618

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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)	3.67	7.5	-13.78	2	5	0	75	380.469	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	7.54	-54.41	1	5	-1	77	379.461	6	↓ MOL2 SDF SMILES Flexibase

13671059

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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)	4.13	7.74	-14.79	2	6	0	85	424.522	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.13	7.78	-54.88	1	6	-1	87	423.514	8	↓ MOL2 SDF SMILES Flexibase

13673976

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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)	4.37	9.54	-19.28	1	6	0	76	438.549	8	↓ MOL2 SDF SMILES Flexibase

1132131

Analogs

6343635
12604599
25407145
32194774

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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)	3.41	-3.73	-11.93	2	5	0	75	384.432	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	-3.31	-47.94	1	5	-1	77	383.424	6	↓ MOL2 SDF SMILES Flexibase

13676222

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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)	3.68	7.06	-14.85	2	6	0	85	410.495	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.68	7.1	-54.53	1	6	-1	87	409.487	8	↓ MOL2 SDF SMILES Flexibase

13677287

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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)	3.91	7.36	-18.87	3	8	0	114	481.574	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.91	7.4	-53.06	2	8	-1	116	480.566	9	↓ MOL2 SDF SMILES Flexibase

13677290

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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)	3.91	7.37	-18.99	3	8	0	114	481.574	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.91	7.41	-53.12	2	8	-1	116	480.566	9	↓ MOL2 SDF SMILES Flexibase

13677304

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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)	3.53	6.52	-19.2	3	8	0	114	467.547	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	6.55	-53.17	2	8	-1	116	466.539	8	↓ MOL2 SDF SMILES Flexibase

13677306

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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)	3.53	6.54	-19.41	3	8	0	114	467.547	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	6.57	-53.19	2	8	-1	116	466.539	8	↓ MOL2 SDF SMILES Flexibase

13682817

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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)	3.35	6.52	-18.26	3	8	0	114	467.547	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	6.56	-52.28	2	8	-1	116	466.539	9	↓ MOL2 SDF SMILES Flexibase

5027826

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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)	3.18	-3.96	-13.76	2	8	0	121	411.439	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.18	-3.53	-48.52	1	8	-1	123	410.431	7	↓ MOL2 SDF SMILES Flexibase

69104736

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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)	3.70	6.87	-18.77	2	6	0	85	410.495	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.70	7.3	-61.3	1	6	-1	87	409.487	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 104827
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 = 104827 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=104827&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": "104827"        

    });
</script>

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