ZINC 12

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)	2.76	5.97	-52.1	0	6	-1	80	300.338	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	8.12	-18.9	1	6	0	76	301.346	4	↓ MOL2 SDF SMILES Flexibase

13127818

Analogs

13127820

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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)	5.08	12.04	-25.93	2	4	1	52	340.406	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.08	12.34	-66.57	0	4	-1	53	338.39	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.08	11.38	-30.05	2	4	1	52	340.406	2	↓ MOL2 SDF SMILES Flexibase

13127820

Analogs

13127818

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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)	5.08	12.01	-24.09	2	4	1	52	340.406	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.08	12.31	-61.71	0	4	-1	53	338.39	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.08	11.4	-29.63	2	4	1	52	340.406	2	↓ MOL2 SDF SMILES Flexibase

57291640

Analogs

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Popular Name: ethyl ethyl

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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	9.07	-54.45	0	6	-1	80	380.449	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.95	11.07	-118.88	0	6	-2	81	379.441	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	10.93	-17.68	1	6	0	76	381.457	5	↓ MOL2 SDF SMILES Flexibase

57291641

Analogs

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Popular Name: ethyl ethyl

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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	9.62	-53.89	0	6	-1	80	380.449	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.95	11.08	-118.84	0	6	-2	81	379.441	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	10.42	-17.41	1	6	0	76	381.457	5	↓ MOL2 SDF SMILES Flexibase

57291642

Analogs

9096260
9096261

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Popular Name: ethyl ethyl

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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)	2.57	5.05	-55.15	1	8	-1	109	380.38	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	7.19	-116.57	1	8	-2	110	379.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	7.05	-18.56	2	8	0	106	381.388	5	↓ MOL2 SDF SMILES Flexibase

57291643

Analogs

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Popular Name: ethyl ethyl

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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)	2.57	5.73	-52.25	1	8	-1	109	380.38	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	7.19	-118.16	1	8	-2	110	379.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	6.56	-18.58	2	8	0	106	381.388	5	↓ MOL2 SDF SMILES Flexibase

57291644

Analogs

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Popular Name: ethyl ethyl

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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)	3.06	7.36	-49.73	0	9	-1	107	424.433	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	8.58	-117.72	0	9	-2	108	423.425	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	9.96	-17.79	1	9	0	104	425.441	7	↓ MOL2 SDF SMILES Flexibase

57291645

Analogs

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Popular Name: ethyl ethyl

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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)	3.06	7.89	-50.27	0	9	-1	107	424.433	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	7.68	-120.75	0	9	-2	108	423.425	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	9.2	-16.08	1	9	0	104	425.441	7	↓ MOL2 SDF SMILES Flexibase

57291646

Analogs

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Popular Name: ethyl ethyl

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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)	1.94	6.3	-53.28	0	7	-1	92	335.343	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	8.25	-113.37	0	7	-2	94	334.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	8.18	-17.41	1	7	0	89	336.351	4	↓ MOL2 SDF SMILES Flexibase

57291647

Analogs

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Popular Name: ethyl ethyl

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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)	1.94	6.83	-50.75	0	7	-1	92	335.343	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	8.26	-113.34	0	7	-2	94	334.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	7.67	-17.08	1	7	0	89	336.351	4	↓ MOL2 SDF SMILES Flexibase

52539149

Analogs

13132375

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Popular Name: ethyl ethyl

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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)	2.76	7.24	-43.75	0	6	-1	80	300.338	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	8.26	-13.66	1	6	0	76	301.346	4	↓ MOL2 SDF SMILES Flexibase

49543640

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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)	2.00	6	-135.59	1	9	-2	132	378.344	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	6.68	-65.74	2	9	-1	129	379.352	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	5.73	-69.74	3	9	0	130	380.36	4	↓ MOL2 SDF SMILES Flexibase

49543643

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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)	2.00	5.43	-113.88	1	9	-2	132	378.344	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	7.3	-80.95	2	9	-1	129	379.352	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	5.16	-65.48	3	9	0	130	380.36	4	↓ MOL2 SDF SMILES Flexibase

49543747

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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)	1.99	5.87	-82.12	2	8	-1	120	349.326	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.99	6.6	-126.75	1	8	-2	122	348.318	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	7.9	-76.6	2	8	-1	119	349.326	3	↓ MOL2 SDF SMILES Flexibase

49543749

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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)	1.99	5.18	-70.37	2	8	-1	120	349.326	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.99	5.92	-116.32	1	8	-2	122	348.318	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	7.26	-69.59	2	8	-1	119	349.326	3	↓ MOL2 SDF SMILES Flexibase

49549104

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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)	2.15	3.41	-18.97	2	8	0	98	366.377	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.15	4.15	-54.36	1	8	-1	101	365.369	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.14	6.02	-26.53	2	8	0	98	366.377	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 82237
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 = 82237 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=82237&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": "82237"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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