ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

9422024

Analogs

34616507

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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)	4.67	7.03	-12.26	0	3	0	39	325.165	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.67	7.31	-36.71	1	3	1	40	326.173	1	↓ MOL2 SDF SMILES Flexibase

9422304

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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)	4.36	-1.46	-21.94	1	5	0	68	367.767	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.36	-1.33	-45.15	2	5	1	69	368.775	3	↓ MOL2 SDF SMILES Flexibase

36155470

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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)	0.83	0.65	-12.26	0	3	0	39	120.111	0	↓ MOL2 SDF SMILES Flexibase

12402872

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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)	3.15	5.68	-20.27	1	7	0	86	373.368	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	5.95	-43.15	2	7	1	88	374.376	3	↓ MOL2 SDF SMILES Flexibase

12855528

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16431629
8899097

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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)	6.33	10.76	-17.41	1	6	0	81	455.901	5	↓ MOL2 SDF SMILES Flexibase

12855572

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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)	6.08	10.29	-17.51	1	6	0	81	486.325	5	↓ MOL2 SDF SMILES Flexibase

22706065

Analogs

8898742

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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)	6.71	11.67	-23.17	1	6	0	81	469.928	5	↓ MOL2 SDF SMILES Flexibase

22716591

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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)	4.08	8.88	-22.48	1	10	0	126	479.88	5	↓ MOL2 SDF SMILES Flexibase

22716595

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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)	4.08	9	-19.82	1	10	0	126	479.88	5	↓ MOL2 SDF SMILES Flexibase

22748296

Analogs

14277469

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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)	6.94	11.29	-15.65	1	6	0	81	490.346	5	↓ MOL2 SDF SMILES Flexibase

22748300

Analogs

27912191
14277454

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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)	6.94	11.39	-18.95	1	6	0	81	490.346	5	↓ MOL2 SDF SMILES Flexibase

13282349

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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)	5.09	10.43	-22.88	1	5	0	68	405.457	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.09	10.7	-39.49	2	5	1	69	406.465	5	↓ MOL2 SDF SMILES Flexibase

13282385

Analogs

9594783

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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)	5.18	8.09	-22.75	1	6	0	77	407.857	6	↓ MOL2 SDF SMILES Flexibase

14257634

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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)	2.13	5.09	-29.87	2	6	0	80	346.799	4	↓ MOL2 SDF SMILES Flexibase

14257643

Analogs

4122478

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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)	2.74	6.15	-27.39	2	6	0	80	340.408	5	↓ MOL2 SDF SMILES Flexibase

14257865

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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)	4.48	6.28	-22.09	1	5	0	68	329.787	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.48	6.55	-38.79	2	5	1	69	330.795	5	↓ MOL2 SDF SMILES Flexibase

14257866

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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)	4.19	6.1	-21.46	1	5	0	68	329.787	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.19	6.36	-38.23	2	5	1	69	330.795	4	↓ MOL2 SDF SMILES Flexibase

14257897

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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)	3.73	6.77	-16.92	1	6	0	81	345.358	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.73	7.04	-39	2	6	1	82	346.366	4	↓ MOL2 SDF SMILES Flexibase

14257898

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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)	4.42	8.03	-16.05	1	5	0	68	343.386	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.42	8.3	-38.34	2	5	1	69	344.394	3	↓ MOL2 SDF SMILES Flexibase

2985990

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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)	4.25	6.6	-22.42	1	5	0	68	309.369	5	↓ MOL2 SDF SMILES Flexibase

2986351

Analogs

1207737

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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)	4.55	-1.9	-24.26	1	6	0	77	373.412	6	↓ MOL2 SDF SMILES Flexibase

4736611

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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)	4.31	-3.59	-10.08	2	4	0	64	403.461	1	↓ MOL2 SDF SMILES Flexibase

4736806

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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)	1.91	0.81	-14.29	3	5	0	85	241.25	1	↓ MOL2 SDF SMILES Flexibase

4736810

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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)	4.29	5.38	-19.41	2	7	0	101	385.379	3	↓ MOL2 SDF SMILES Flexibase

4736813

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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)	2.05	1.87	-21.25	2	6	0	88	283.287	2	↓ MOL2 SDF SMILES Flexibase

16577342

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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)	4.26	8.08	-16.79	1	5	0	68	357.413	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.26	8.35	-41.22	2	5	1	69	358.421	5	↓ MOL2 SDF SMILES Flexibase

64543101

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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	3.99	-15.53	0	6	0	62	262.313	4	↓ MOL2 SDF SMILES Flexibase

55072139

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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)	0.63	0.69	-115.42	7	8	2	133	371.441	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.63	0.38	-59.08	6	8	1	131	370.433	8	↓ MOL2 SDF SMILES Flexibase

65532579

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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)	2.06	2.95	-47.16	3	7	1	94	337.359	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	1.64	-22.68	2	7	0	89	336.351	4	↓ MOL2 SDF SMILES Flexibase

65532583

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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)	2.06	2.97	-47.27	3	7	1	94	337.359	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	1.51	-20.24	2	7	0	89	336.351	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7162
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 = 7162 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=7162&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": "7162"        

    });
</script>

ZINC 12

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