ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

6728668

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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)	3.91	-0.14	-10.83	2	6	0	71	395.463	4	↓ MOL2 SDF SMILES Flexibase

6728671

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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)	3.91	-0.26	-13.43	2	6	0	71	395.463	4	↓ MOL2 SDF SMILES Flexibase

6728674

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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)	4.37	-0.85	-11.11	2	6	0	71	411.918	4	↓ MOL2 SDF SMILES Flexibase

6728677

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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)	4.37	-0.87	-11.02	2	6	0	71	411.918	4	↓ MOL2 SDF SMILES Flexibase

32955135

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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)	4.59	11.79	-11.79	2	6	0	72	429.908	4	↓ MOL2 SDF SMILES Flexibase

32955136

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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)	4.59	11.79	-11.95	2	6	0	72	429.908	4	↓ MOL2 SDF SMILES Flexibase

12539525

Analogs

12539528

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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	11.2	-11.43	2	7	0	81	465.382	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.62	11.16	-35.56	1	7	-1	83	464.374	6	↓ MOL2 SDF SMILES Flexibase

12539528

Analogs

12539525

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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	11.19	-11.58	2	7	0	81	465.382	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.62	10.92	-35.63	1	7	-1	83	464.374	6	↓ MOL2 SDF SMILES Flexibase

22714073

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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)	4.91	12.1	-13.4	2	7	0	81	477.874	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.09	12.18	-35.8	1	7	-1	83	476.866	6	↓ MOL2 SDF SMILES Flexibase

22714078

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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)	4.91	12.05	-15.14	2	7	0	81	477.874	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.09	11.83	-35.61	1	7	-1	83	476.866	6	↓ MOL2 SDF SMILES Flexibase

949452

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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)	2.76	12.17	-12.1	2	9	0	118	376.376	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	12.78	-61.13	3	9	1	122	377.384	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.79	10.83	-44.25	2	9	-1	124	375.368	4	↓ MOL2 SDF SMILES Flexibase

949453

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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)	2.76	12.16	-12.15	2	9	0	118	376.376	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	12.54	-60.56	3	9	1	122	377.384	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.79	10.69	-38.44	2	9	-1	124	375.368	4	↓ MOL2 SDF SMILES Flexibase

949713

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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)	4.11	12.48	-8.91	2	6	0	72	400.269	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.29	12.58	-55.58	3	6	1	76	401.277	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.14	11.05	-38.77	2	6	-1	78	399.261	3	↓ MOL2 SDF SMILES Flexibase

949714

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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)	4.11	12.47	-8.85	2	6	0	72	400.269	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.29	12.57	-55.88	3	6	1	76	401.277	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.14	10.95	-37.97	2	6	-1	78	399.261	3	↓ MOL2 SDF SMILES Flexibase

4736952

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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	12.92	-15.55	2	7	0	81	401.47	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.06	13.77	-52.92	3	7	1	86	402.478	6	↓ MOL2 SDF SMILES Flexibase

4736953

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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	12.8	-17.12	2	7	0	81	401.47	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.06	13.4	-52.94	3	7	1	86	402.478	6	↓ MOL2 SDF SMILES Flexibase

4736954

Analogs

38223043
38223053
38223054
38223139
38223140

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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)	3.25	12.24	-14.57	2	8	0	90	419.485	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	12.76	-56.08	3	8	1	95	420.493	6	↓ MOL2 SDF SMILES Flexibase

4736955

Analogs

38223043
38223053
38223054
38223139
38223140

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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)	3.25	12.04	-16.61	2	8	0	90	419.485	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	12.6	-57.39	3	8	1	95	420.493	6	↓ MOL2 SDF SMILES Flexibase

4736956

Analogs

4383864
4383865

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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)	2.39	7.31	-12.23	3	9	0	111	407.43	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	7.17	-40.31	2	9	-1	112	406.422	5	↓ MOL2 SDF SMILES Flexibase

4736957

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4383864
4383865

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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)	2.39	7.29	-12.23	3	9	0	111	407.43	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	7.29	-40.59	2	9	-1	112	406.422	5	↓ MOL2 SDF SMILES Flexibase

4736960

Analogs

4937643

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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)	2.36	7.31	-13.44	3	9	0	111	407.43	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	7.85	-56.46	4	9	1	115	408.438	5	↓ MOL2 SDF SMILES Flexibase

4736961

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4937643

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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)	2.36	7.26	-13.67	3	9	0	111	407.43	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	8.16	-57.91	4	9	1	115	408.438	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3772
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 = 3772 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3772&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": "3772"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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