ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

52841511

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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)	3.81	5.26	-16.26	3	5	0	78	360.211	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.81	5.72	-38.3	4	5	1	79	361.219	4	↓ MOL2 SDF SMILES Flexibase

52841513

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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	5.15	-16.4	3	5	0	78	315.76	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.67	5.62	-38.44	4	5	1	79	316.768	4	↓ MOL2 SDF SMILES Flexibase

52841598

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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)	3.44	5.31	-18.78	3	5	0	78	295.342	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	5.77	-40.01	4	5	1	79	296.35	4	↓ MOL2 SDF SMILES Flexibase

52841616

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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)	3.44	5.31	-18.84	3	5	0	78	295.342	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	5.77	-40.28	4	5	1	79	296.35	4	↓ MOL2 SDF SMILES Flexibase

12538677

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40181348
40181349

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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)	3.37	9	-18.8	1	6	0	65	381.476	8	↓ MOL2 SDF SMILES Flexibase

12538681

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40181347
40181348
40181349
40181351
40181352

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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	10.15	-18.89	1	6	0	65	395.503	10	↓ MOL2 SDF SMILES Flexibase

12538780

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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)	3.79	7.06	-20.47	2	4	0	58	334.206	4	↓ MOL2 SDF SMILES Flexibase

12539161

Analogs

40181338
40181347
40181348
40181349
40181351

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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	9.37	-18.94	1	6	0	65	381.476	9	↓ MOL2 SDF SMILES Flexibase

12539764

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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)	1.82	4.07	-25.29	2	7	0	95	372.45	6	↓ MOL2 SDF SMILES Flexibase

69666349

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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)	2.90	7.84	-15.3	1	4	0	47	315.323	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.90	8.26	-42.18	2	4	1	48	316.331	4	↓ MOL2 SDF SMILES Flexibase

69666411

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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)	3.00	7.93	-20.38	1	4	0	47	333.313	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	8.34	-45.7	2	4	1	48	334.321	4	↓ MOL2 SDF SMILES Flexibase

69666728

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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)	3.00	7.93	-18.27	1	4	0	47	333.313	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.00	8.34	-41.93	2	4	1	48	334.321	4	↓ MOL2 SDF SMILES Flexibase

69704986

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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)	3.79	8.95	-17.77	1	4	0	47	345.805	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.79	9.38	-39.77	2	4	1	48	346.813	4	↓ MOL2 SDF SMILES Flexibase

69707144

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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)	3.86	8.68	-19.78	1	4	0	47	348.233	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.86	9.09	-41.48	2	4	1	48	349.241	4	↓ MOL2 SDF SMILES Flexibase

69708435

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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)	3.54	9.12	-18.57	1	4	0	47	325.387	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	9.53	-37.58	2	4	1	48	326.395	4	↓ MOL2 SDF SMILES Flexibase

55568709

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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)	1.10	6.35	-58.05	3	7	-1	110	351.386	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.10	4.78	-43.32	5	7	1	108	353.402	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.10	6.77	-70.63	4	7	0	111	352.394	7	↓ MOL2 SDF SMILES Flexibase

69740587

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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)	3.46	8.33	-15.5	1	4	0	47	349.768	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	8.75	-38.59	2	4	1	48	350.776	4	↓ MOL2 SDF SMILES Flexibase

69774325

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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)	2.94	9.03	-18.64	1	7	0	93	338.367	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	9.44	-43.48	2	7	1	94	339.375	5	↓ MOL2 SDF SMILES Flexibase

69846726

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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)	3.71	8.55	-20.37	1	5	0	56	345.349	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.71	8.95	-41.05	2	5	1	57	346.357	6	↓ MOL2 SDF SMILES Flexibase

69847778

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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)	2.77	7.07	-18.31	1	5	0	56	327.359	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.77	7.49	-43.59	2	5	1	57	328.367	5	↓ MOL2 SDF SMILES Flexibase

69978509

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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)	3.45	8.75	-20.93	1	4	0	47	347.34	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	9.17	-41.33	2	4	1	48	348.348	5	↓ MOL2 SDF SMILES Flexibase

67955043

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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)	3.29	6.94	-20.99	3	5	0	78	361.445	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.29	7.36	-45.07	4	5	1	79	362.453	4	↓ MOL2 SDF SMILES Flexibase

67956283

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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)	1.25	9.33	-65.12	2	7	-1	101	379.44	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.25	7.76	-35.57	4	7	1	100	381.456	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.25	9.74	-61.64	3	7	0	102	380.448	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 27195
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 = 27195 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=27195&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": "27195"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was