ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

53033128

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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)	2.69	5.17	-34.69	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	7.68	-97.15	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

53033132

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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)	2.69	5.17	-35.1	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	7.7	-96.38	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

53033135

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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)	2.28	5.43	-39.88	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	7.87	-100.31	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase

53033138

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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)	2.28	5.65	-38.72	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	8.17	-100.2	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase

53033140

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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)	1.51	3.14	-39.89	2	3	1	29	213.345	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.51	5.58	-96.91	3	3	2	30	214.353	4	↓ MOL2 SDF SMILES Flexibase

53033143

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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)	1.51	3.36	-38.66	2	3	1	29	213.345	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.51	5.89	-96.76	3	3	2	30	214.353	4	↓ MOL2 SDF SMILES Flexibase

53033146

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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)	1.53	4	-38.97	2	3	1	29	227.372	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	6.44	-97.41	3	3	2	30	228.38	5	↓ MOL2 SDF SMILES Flexibase

53033149

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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)	1.53	4.21	-37.76	2	3	1	29	227.372	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	6.74	-97.36	3	3	2	30	228.38	5	↓ MOL2 SDF SMILES Flexibase

53033153

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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)	2.04	4.75	-39.9	2	3	1	29	241.399	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	7.19	-99.35	3	3	2	30	242.407	6	↓ MOL2 SDF SMILES Flexibase

53033157

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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)	2.04	4.76	-39.75	2	3	1	29	241.399	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	7.19	-99.41	3	3	2	30	242.407	6	↓ MOL2 SDF SMILES Flexibase

53033160

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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)	2.18	4.53	-37.74	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	6.96	-97.21	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

53033164

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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)	2.18	4.53	-37.56	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	6.96	-97.16	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

53648503

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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)	1.42	5.3	-31.54	2	3	1	29	227.372	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	7.4	-101.82	3	3	2	30	228.38	5	↓ MOL2 SDF SMILES Flexibase

53648504

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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)	1.42	4	-38.85	2	3	1	29	227.372	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	6.33	-107.58	3	3	2	30	228.38	5	↓ MOL2 SDF SMILES Flexibase

53649024

Analogs

42466643
42466645
43966627
43966628
43966630

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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)	2.07	5.84	-29.71	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	7.91	-100.46	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

53649027

Analogs

42466643
42466645
43966676
43966678
43966680

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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)	2.07	4.53	-37.31	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	6.86	-106.99	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

53649775

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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)	2.58	6.19	-28.7	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	8.3	-98.91	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

53649777

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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)	2.58	5.83	-28.51	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	7.69	-102.76	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

62935229

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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)	1.21	6.78	-47.07	1	4	0	54	227.304	3	↓ MOL2 SDF SMILES Flexibase

62935230

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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)	1.21	6.76	-44.03	1	4	0	54	227.304	3	↓ MOL2 SDF SMILES Flexibase

62936772

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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)	1.55	7.28	-43.92	1	4	0	54	241.331	4	↓ MOL2 SDF SMILES Flexibase

62936773

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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)	1.55	7.23	-42.79	1	4	0	54	241.331	4	↓ MOL2 SDF SMILES Flexibase

62937673

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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)	2.11	8.05	-43.88	1	4	0	54	255.358	5	↓ MOL2 SDF SMILES Flexibase

62937674

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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)	2.11	8	-42.82	1	4	0	54	255.358	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 38687
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 = 38687 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=38687&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": "38687"        

    });
</script>

ZINC 12

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