ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

60021747

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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)	3.50	9.11	-13.14	3	6	0	65	441.579	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	11.32	-60.96	4	6	1	66	442.587	6	↓ MOL2 SDF SMILES Flexibase

60021749

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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)	3.50	9.01	-11.8	3	6	0	65	441.579	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	11.24	-65.69	4	6	1	66	442.587	6	↓ MOL2 SDF SMILES Flexibase

60021871

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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)	4.33	11.09	-12.86	1	5	0	39	440.591	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.33	13.3	-61.41	2	5	1	40	441.599	6	↓ MOL2 SDF SMILES Flexibase

60021874

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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)	4.33	11.13	-11.61	1	5	0	39	440.591	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.33	13.33	-66.94	2	5	1	40	441.599	6	↓ MOL2 SDF SMILES Flexibase

60021924

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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)	4.48	10.47	-11.89	1	6	0	48	456.59	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.48	12.67	-65.11	2	6	1	49	457.598	7	↓ MOL2 SDF SMILES Flexibase

60021925

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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)	4.48	10.52	-15.72	1	6	0	48	456.59	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.48	12.74	-64.49	2	6	1	49	457.598	7	↓ MOL2 SDF SMILES Flexibase

60021930

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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)	4.77	11.87	-11.54	1	5	0	39	440.591	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.77	13.77	-65.31	2	5	1	40	441.599	6	↓ MOL2 SDF SMILES Flexibase

60021931

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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)	4.77	12.15	-12.32	1	5	0	39	440.591	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.77	14.05	-62.43	2	5	1	40	441.599	6	↓ MOL2 SDF SMILES Flexibase

60022031

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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)	3.50	9.01	-12.12	3	6	0	65	441.579	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	11.22	-66.24	4	6	1	66	442.587	6	↓ MOL2 SDF SMILES Flexibase

60022032

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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)	3.50	9.08	-13.01	3	6	0	65	441.579	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	11.29	-60.29	4	6	1	66	442.587	6	↓ MOL2 SDF SMILES Flexibase

60022068

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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)	4.50	10.54	-14.22	1	6	0	48	456.59	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.50	12.74	-63.59	2	6	1	49	457.598	7	↓ MOL2 SDF SMILES Flexibase

60022069

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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)	4.50	10.41	-13.26	1	6	0	48	456.59	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.50	12.64	-69.24	2	6	1	49	457.598	7	↓ MOL2 SDF SMILES Flexibase

60022097

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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)	4.44	11.17	-11.62	1	5	0	39	426.564	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.44	13.37	-66.45	2	5	1	40	427.572	6	↓ MOL2 SDF SMILES Flexibase

60022098

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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)	4.44	11.22	-12.58	1	5	0	39	426.564	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.44	13.43	-60.63	2	5	1	40	427.572	6	↓ MOL2 SDF SMILES Flexibase

60022158

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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)	3.96	8.4	-14.68	2	6	0	59	442.563	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	10.6	-64.3	3	6	1	60	443.571	6	↓ MOL2 SDF SMILES Flexibase

60022159

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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)	3.96	8.28	-13.73	2	6	0	59	442.563	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	10.5	-69.9	3	6	1	60	443.571	6	↓ MOL2 SDF SMILES Flexibase

60022303

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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)	3.52	9.13	-13.2	3	6	0	65	441.579	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	11.34	-60.93	4	6	1	66	442.587	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.52	11.19	-115.34	5	6	2	68	443.595	6	↓ MOL2 SDF SMILES Flexibase

60022304

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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)	3.52	9.01	-12.29	3	6	0	65	441.579	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	11.24	-66.46	4	6	1	66	442.587	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.52	11.08	-119.81	5	6	2	68	443.595	6	↓ MOL2 SDF SMILES Flexibase

60022345

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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)	3.88	9.13	-13.43	3	6	0	65	441.579	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	11.34	-62.22	4	6	1	66	442.587	6	↓ MOL2 SDF SMILES Flexibase

60022347

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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)	3.88	9.62	-9.64	3	6	0	65	441.579	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	11.85	-63.3	4	6	1	66	442.587	6	↓ MOL2 SDF SMILES Flexibase

60022410

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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)	4.50	10.46	-12.86	1	6	0	48	456.59	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.50	12.66	-68.41	2	6	1	49	457.598	7	↓ MOL2 SDF SMILES Flexibase

60022414

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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)	4.50	10.51	-14.52	1	6	0	48	456.59	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.50	12.73	-63.79	2	6	1	49	457.598	7	↓ MOL2 SDF SMILES Flexibase

60022428

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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)	4.45	11.04	-11.84	1	6	0	48	456.59	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.45	13.25	-65.28	2	6	1	49	457.598	7	↓ MOL2 SDF SMILES Flexibase

60022429

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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)	4.45	10.49	-11.47	1	6	0	48	456.59	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.45	12.72	-56.02	2	6	1	49	457.598	7	↓ MOL2 SDF SMILES Flexibase

60022442

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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)	3.96	8.28	-13.51	2	6	0	59	442.563	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	10.51	-69.93	3	6	1	60	443.571	6	↓ MOL2 SDF SMILES Flexibase

60022443

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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)	3.96	8.35	-14.64	2	6	0	59	442.563	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	10.56	-64.53	3	6	1	60	443.571	6	↓ MOL2 SDF SMILES Flexibase

60022480

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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)	4.38	8.37	-12.49	2	6	0	59	442.563	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.38	10.58	-57.45	3	6	1	60	443.571	6	↓ MOL2 SDF SMILES Flexibase

60022481

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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)	4.38	8.86	-12.91	2	6	0	59	442.563	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.38	11.08	-67.59	3	6	1	60	443.571	6	↓ MOL2 SDF SMILES Flexibase

60022672

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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)	3.94	8.39	-13.37	2	6	0	59	442.563	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.94	10.59	-61.81	3	6	1	60	443.571	6	↓ MOL2 SDF SMILES Flexibase

60022673

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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)	3.94	8.28	-14.32	2	6	0	59	442.563	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.94	10.5	-70.54	3	6	1	60	443.571	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 197370
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 = 197370 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=197370&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": "197370"        

    });
</script>

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