ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36532598

Analogs

1568071
2017346
3830580

Draw Identity 99% 90% 80% 70%

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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)	2.06	1.12	-38.59	5	7	1	103	425.999	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	-1.26	-10.09	4	7	0	102	424.991	7	↓ MOL2 SDF SMILES Flexibase

36532643

Analogs

1320002
1815898
3830995

Draw Identity 99% 90% 80% 70%

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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)	0.83	-1.6	-40.12	6	8	1	124	407.553	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.83	-4.23	-10.08	5	8	0	122	406.545	7	↓ MOL2 SDF SMILES Flexibase

36532645

Analogs

1320002
1815898
3830995

Draw Identity 99% 90% 80% 70%

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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)	0.83	-0.8	-37.72	6	8	1	124	407.553	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.83	-2.49	-7.95	5	8	0	122	406.545	7	↓ MOL2 SDF SMILES Flexibase

24987189

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)	0.83	-2.41	-41.31	6	8	1	124	407.553	7	↓ MOL2 SDF SMILES Flexibase

58547936

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)	1.84	-0.2	-36	6	8	1	124	435.607	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	-2.5	-9.41	5	8	0	122	434.599	9	↓ MOL2 SDF SMILES Flexibase

58568678

Analogs

40163342

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-1-O	Plasmodium Falciparum (cluster #1 Of 22), Other	Other	4	0.39	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425	Z50425	Plasmodium Falciparum	2.6	0.40	Functional ≤ 10μM

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)	3.84	1.86	-43.26	6	7	1	116	468.08	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	0.57	-10	5	7	0	111	467.072	11	↓ MOL2 SDF SMILES Flexibase

40447743

Analogs

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Popular Name: Clindamycin HCl Clindamycin HCl

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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)	2.06	3.77	-31.34	5	7	1	103	425.999	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	1.43	-7.33	4	7	0	102	424.991	7	↓ MOL2 SDF SMILES Flexibase

42465946

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)	0.72	4.64	-37.25	2	4	1	46	227.328	3	↓ MOL2 SDF SMILES Flexibase

42465948

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)	0.72	4.03	-36.04	2	4	1	46	227.328	3	↓ MOL2 SDF SMILES Flexibase

42465962

Analogs

42434892
42434895
42434894
42434893
36769971

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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)	0.42	3.34	-40.13	2	5	1	55	257.354	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	2.16	-14.2	1	5	0	51	256.346	4	↓ MOL2 SDF SMILES Flexibase

42465964

Analogs

42434892
42434895
42434894
42434893
36769971

Draw Identity 99% 90% 80% 70%

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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)	0.42	2.99	-38.89	2	5	1	55	257.354	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	1.8	-10.93	1	5	0	51	256.346	4	↓ MOL2 SDF SMILES Flexibase

42465966

Analogs

42434892
42434895
42434894
42434893
36769971

Draw Identity 99% 90% 80% 70%

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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)	0.42	3.43	-36.66	2	5	1	55	257.354	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	2.04	-9.07	1	5	0	51	256.346	4	↓ MOL2 SDF SMILES Flexibase

42465968

Analogs

42434892
42434895
42434894
42434893
36769971

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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)	0.42	3.08	-35.81	2	5	1	55	257.354	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	1.68	-6.33	1	5	0	51	256.346	4	↓ MOL2 SDF SMILES Flexibase

42465997

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)	0.72	4.34	-36	2	4	1	46	227.328	3	↓ MOL2 SDF SMILES Flexibase

42465999

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)	0.72	4	-34.98	2	4	1	46	227.328	3	↓ MOL2 SDF SMILES Flexibase

42466105

Analogs

36769968
36769969
36769970
36769971
36135158

Draw Identity 99% 90% 80% 70%

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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)	-0.20	0.97	-41.34	3	5	1	66	243.327	3	↓ MOL2 SDF SMILES Flexibase

42466107

Analogs

36769968
36769969
36769970
36769971
36135158

Draw Identity 99% 90% 80% 70%

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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)	-0.20	0.62	-40.14	3	5	1	66	243.327	3	↓ MOL2 SDF SMILES Flexibase

42466109

Analogs

36769968
36769969
36769970
36769971
36135158

Draw Identity 99% 90% 80% 70%

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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)	-0.20	1.06	-38.12	3	5	1	66	243.327	3	↓ MOL2 SDF SMILES Flexibase

42466111

Analogs

36769968
36769969
36769970
36769971
36135158

Draw Identity 99% 90% 80% 70%

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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)	-0.20	0.71	-37.3	3	5	1	66	243.327	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 94225
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 = 94225 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=94225&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": "94225"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results