ZINC 12

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)	1.47	6.17	-28.37	3	11	0	142	460.42	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	7.39	-71.24	2	11	-1	144	459.412	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	3.98	-62.19	2	11	-1	148	459.412	11	↓ MOL2 SDF SMILES Flexibase

58564063

Analogs

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Popular Name: ethyl ethyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50418-2-O	Trypanosoma Brucei (cluster #2 Of 6), Other	Other	40	0.31	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50418	Z50418	Trypanosoma Brucei	40	0.31	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)	2.25	7.91	-23.39	3	11	0	142	488.474	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	8.96	-64.16	2	11	-1	144	487.466	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	5.43	-58.72	2	11	-1	148	487.466	12	↓ MOL2 SDF SMILES Flexibase

58568322

Analogs

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Popular Name: methyl methyl

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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)	0.60	5.29	-29.76	3	14	0	187	477.363	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.60	6.51	-68.7	2	14	-1	190	476.355	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.79	3.09	-58.85	2	14	-1	194	476.355	11	↓ MOL2 SDF SMILES Flexibase

58568388

Analogs

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Popular Name: methyl methyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50418-2-O	Trypanosoma Brucei (cluster #2 Of 6), Other	Other	270	0.30	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50418	Z50418	Trypanosoma Brucei	270	0.30	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)	1.45	6	-21.1	3	11	0	142	460.42	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	7.22	-72.8	2	11	-1	144	459.412	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	3.8	-63.64	2	11	-1	148	459.412	10	↓ MOL2 SDF SMILES Flexibase

58568606

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50418-2-O	Trypanosoma Brucei (cluster #2 Of 6), Other	Other	50	0.30	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50418	Z50418	Trypanosoma Brucei	50	0.30	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)	2.60	8.1	-20.35	3	11	0	142	502.501	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	9.41	-62.41	2	11	-1	144	501.493	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	5.9	-52.51	2	11	-1	148	501.493	12	↓ MOL2 SDF SMILES Flexibase

58568875

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50418-2-O	Trypanosoma Brucei (cluster #2 Of 6), Other	Other	780	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50418	Z50418	Trypanosoma Brucei	780	0.29	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)	1.02	5.74	-20.49	3	11	0	142	446.393	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	6.94	-62.67	2	11	-1	144	445.385	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.21	3.53	-53.48	2	11	-1	148	445.385	11	↓ MOL2 SDF SMILES Flexibase

58568879

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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	4.12	-21.63	3	11	0	142	418.339	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	5.32	-62.31	2	11	-1	144	417.331	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.50	1.89	-53.54	2	11	-1	148	417.331	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 191628
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 = 191628 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=191628&filter.purchasability=annotated

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<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": "191628"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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