ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36872182

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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)	2.68	12.11	-17.29	0	6	0	75	397.529	8	↓ MOL2 SDF SMILES Flexibase

36872184

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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)	3.23	9.29	-13.46	1	6	0	69	402.545	10	↓ MOL2 SDF SMILES Flexibase

36872186

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3465757
3465759

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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	9.48	-12.28	1	6	0	69	402.545	9	↓ MOL2 SDF SMILES Flexibase

36872188

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3465757
3465759

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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	9.48	-12.34	1	6	0	69	402.545	9	↓ MOL2 SDF SMILES Flexibase

65723615

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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)	3.65	9.39	-18.26	2	5	0	74	372.519	9	↓ MOL2 SDF SMILES Flexibase

49510061

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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)	4.66	10.43	-44.07	0	3	-1	31	320.85	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	9.87	-8.44	1	3	0	34	321.858	3	↓ MOL2 SDF SMILES Flexibase

49510063

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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)	4.66	9.81	-42.68	0	3	-1	31	320.85	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	9.92	-8.44	1	3	0	34	321.858	3	↓ MOL2 SDF SMILES Flexibase

49526356

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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)	4.68	10.35	-42.59	0	3	-1	31	320.85	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	9.78	-8.69	1	3	0	34	321.858	3	↓ MOL2 SDF SMILES Flexibase

49526357

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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)	4.68	9.88	-42.48	0	3	-1	31	320.85	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	9.9	-7.91	1	3	0	34	321.858	3	↓ MOL2 SDF SMILES Flexibase

49526378

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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)	4.71	10.36	-42.34	0	3	-1	31	320.85	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	9.79	-10.17	1	3	0	34	321.858	3	↓ MOL2 SDF SMILES Flexibase

49526379

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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)	4.71	9.9	-44.69	0	3	-1	31	320.85	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	9.91	-9.28	1	3	0	34	321.858	3	↓ MOL2 SDF SMILES Flexibase

49526400

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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)	4.84	10.47	-42.27	0	3	-1	31	365.301	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.11	9.89	-10.08	1	3	0	34	366.309	3	↓ MOL2 SDF SMILES Flexibase

49526401

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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)	4.84	10	-44.59	0	3	-1	31	365.301	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.11	10.01	-9.18	1	3	0	34	366.309	3	↓ MOL2 SDF SMILES Flexibase

49526422

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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)	4.43	9.9	-45.54	0	3	-1	31	300.432	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.70	10.04	-9.26	1	3	0	34	301.44	3	↓ MOL2 SDF SMILES Flexibase

49526423

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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)	4.43	9.84	-49.09	0	3	-1	31	300.432	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.70	9.78	-9.16	1	3	0	34	301.44	3	↓ MOL2 SDF SMILES Flexibase

49531417

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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)	4.15	9.79	-47.15	0	3	-1	31	304.395	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	9.62	-8.97	1	3	0	34	305.403	3	↓ MOL2 SDF SMILES Flexibase

49531418

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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)	4.15	9.34	-43.25	0	3	-1	31	304.395	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	9.62	-8.99	1	3	0	34	305.403	3	↓ MOL2 SDF SMILES Flexibase

49531439

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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)	4.17	9.91	-42.93	0	3	-1	31	304.395	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	9.34	-8.93	1	3	0	34	305.403	3	↓ MOL2 SDF SMILES Flexibase

49531440

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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)	4.17	9.45	-42.22	0	3	-1	31	304.395	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	9.46	-8.08	1	3	0	34	305.403	3	↓ MOL2 SDF SMILES Flexibase

49558953

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20591196
20591198

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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	10.05	-47.9	0	3	-1	31	300.432	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.75	10.28	-9.8	1	3	0	34	301.44	3	↓ MOL2 SDF SMILES Flexibase

49558954

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20591196
20591198

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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	10.46	-45.48	0	3	-1	31	300.432	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.75	9.91	-10.37	1	3	0	34	301.44	3	↓ MOL2 SDF SMILES Flexibase

49569224

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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)	4.82	10.45	-42.54	0	3	-1	31	365.301	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.09	9.88	-8.6	1	3	0	34	366.309	3	↓ MOL2 SDF SMILES Flexibase

49569225

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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)	4.82	9.99	-42.45	0	3	-1	31	365.301	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.09	10	-7.84	1	3	0	34	366.309	3	↓ MOL2 SDF SMILES Flexibase

49577966

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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	9.74	-40.71	0	3	-1	31	308.358	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	9.45	-9.04	1	3	0	34	309.366	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 118787
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 = 118787 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=118787&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": "118787"        

    });
</script>

ZINC 12

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