ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36637243

Analogs

38478032
9578766

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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)	-0.18	4.03	-65.32	2	9	1	97	340.433	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.18	1.68	-20.42	1	9	0	96	339.425	5	↓ MOL2 SDF SMILES Flexibase

36637245

Analogs

13848014
13847844
13848493

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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)	0.19	4.91	-58.39	2	9	1	97	354.46	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.19	2.54	-18.75	1	9	0	96	353.452	6	↓ MOL2 SDF SMILES Flexibase

36637250

Analogs

13848493
9578766

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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)	-0.81	-0.86	-21.45	2	10	0	116	369.451	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.81	1.46	-57.27	3	10	1	117	370.459	7	↓ MOL2 SDF SMILES Flexibase

36637252

Analogs

13848014
13847844

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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)	-0.44	0.03	-20.78	2	10	0	116	383.478	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.44	2.34	-56.74	3	10	1	117	384.486	8	↓ MOL2 SDF SMILES Flexibase

69458519

Analogs

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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)	0.57	5.21	-15.87	1	9	0	88	347.423	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.57	7.35	-57.6	2	9	1	89	348.431	7	↓ MOL2 SDF SMILES Flexibase

69458521

Analogs

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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)	0.57	5.15	-15.96	1	9	0	88	347.423	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.57	7.3	-57.9	2	9	1	89	348.431	7	↓ MOL2 SDF SMILES Flexibase

69458630

Analogs

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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)	0.30	4.46	-15.6	1	9	0	88	333.396	6	↓ MOL2 SDF SMILES Flexibase

69458632

Analogs

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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)	0.30	4.4	-15.55	1	9	0	88	333.396	6	↓ MOL2 SDF SMILES Flexibase

69709439

Analogs

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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)	0.38	7.28	-68.81	1	8	1	85	339.445	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	5.07	-21.83	0	8	0	84	338.437	5	↓ MOL2 SDF SMILES Flexibase

69709442

Analogs

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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)	0.38	7.23	-69.08	1	8	1	85	339.445	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	5.02	-21.86	0	8	0	84	338.437	5	↓ MOL2 SDF SMILES Flexibase

65591473

Analogs

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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)	1.29	5.49	-15.72	1	8	0	79	329.408	6	↓ MOL2 SDF SMILES Flexibase

69773562

Analogs

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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)	0.10	4.29	-23.39	0	8	0	84	324.41	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.10	6.51	-71.54	1	8	1	85	325.418	4	↓ MOL2 SDF SMILES Flexibase

69773565

Analogs

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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)	0.10	4.24	-23.24	0	8	0	84	324.41	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.10	6.46	-71.73	1	8	1	85	325.418	4	↓ MOL2 SDF SMILES Flexibase

69814909

Analogs

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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)	0.06	4.72	-18.55	1	9	0	88	347.423	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.06	6.84	-57.54	2	9	1	89	348.431	7	↓ MOL2 SDF SMILES Flexibase

69814911

Analogs

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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)	0.06	4.66	-15.56	1	9	0	88	347.423	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.06	6.84	-54.95	2	9	1	89	348.431	7	↓ MOL2 SDF SMILES Flexibase

69815853

Analogs

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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)	0.55	5.02	-11.86	1	7	0	70	276.344	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.55	6.73	-53.92	2	7	1	71	277.352	3	↓ MOL2 SDF SMILES Flexibase

69873313

Analogs

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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)	0.04	6.41	-69.94	1	8	1	85	325.418	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.04	4.19	-23.51	0	8	0	84	324.41	5	↓ MOL2 SDF SMILES Flexibase

69875028

Analogs

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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)	-0.73	6.87	-21.2	0	9	0	94	342.407	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.73	9.05	-66.24	1	9	1	95	343.415	5	↓ MOL2 SDF SMILES Flexibase

69876330

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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)	1.28	6.46	-14.71	0	7	0	59	330.314	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	8.7	-57.75	1	7	1	60	331.322	6	↓ MOL2 SDF SMILES Flexibase

69878793

Analogs

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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)	0.24	4.32	-18.79	1	9	0	88	333.396	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.24	6.47	-60.51	2	9	1	89	334.404	7	↓ MOL2 SDF SMILES Flexibase

67172520

Analogs

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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)	1.50	8.16	-16.43	0	8	0	76	318.381	3	↓ MOL2 SDF SMILES Flexibase

69971490

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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)	0.32	4.14	-16.93	1	9	0	88	347.423	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.32	6.31	-58.24	2	9	1	89	348.431	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 102852
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 = 102852 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=102852&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": "102852"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results