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)	3.48	12.86	-47.06	1	8	1	72	458.97	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.48	10.54	-12.14	0	8	0	71	457.962	3	↓ MOL2 SDF SMILES Flexibase

52569991

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BRAF-1-E	Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.34	Binding ≤ 10μM
Z103203-1-O	A375 (cluster #1 Of 3), Other	Other	300	0.25	Functional ≤ 10μM
Z80054-1-O	Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	1300	0.22	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	270	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BRAF_HUMAN	P15056	Serine/threonine-protein Kinase B-raf, Human	0.9	0.34	Binding ≤ 1μM
BRAF_HUMAN	P15056	Serine/threonine-protein Kinase B-raf, Human	0.9	0.34	Binding ≤ 10μM
Z103203	Z103203	A375	300	0.25	Functional ≤ 10μM
Z80054	Z80054	Caco-2 (Colon Adenocarcinoma Cells)	1300	0.22	Functional ≤ 10μM
Z80166	Z80166	HT-29 (Colon Adenocarcinoma Cells)	270	0.25	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)	4.22	12.81	-49.88	2	7	1	71	489.603	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.22	10.49	-13.6	1	7	0	70	488.595	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.22	13.27	-87.02	3	7	2	72	490.611	4	↓ MOL2 SDF SMILES Flexibase

52569992

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BRAF-1-E	Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic	Eukaryotes	17	0.29	Binding ≤ 10μM
Z103203-1-O	A375 (cluster #1 Of 3), Other	Other	1900	0.21	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BRAF_HUMAN	P15056	Serine/threonine-protein Kinase B-raf, Human	17	0.29	Binding ≤ 1μM
BRAF_HUMAN	P15056	Serine/threonine-protein Kinase B-raf, Human	17	0.29	Binding ≤ 10μM
Z103203	Z103203	A375	1900	0.21	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)	4.76	14.96	-50	1	7	1	60	503.63	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.76	12.65	-13.9	0	7	0	59	502.622	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.76	15.42	-87.55	2	7	2	61	504.638	5	↓ MOL2 SDF SMILES Flexibase

52569993

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BRAF-1-E	Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
Z103203-1-O	A375 (cluster #1 Of 3), Other	Other	170	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BRAF_HUMAN	P15056	Serine/threonine-protein Kinase B-raf, Human	0.32	0.35	Binding ≤ 1μM
BRAF_HUMAN	P15056	Serine/threonine-protein Kinase B-raf, Human	0.32	0.35	Binding ≤ 10μM
Z103203	Z103203	A375	170	0.25	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)	5.11	13.37	-49.03	2	7	1	71	524.048	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.11	11.82	-55.15	0	7	-1	73	522.032	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.11	11.06	-12.48	1	7	0	70	523.04	4	↓ MOL2 SDF SMILES Flexibase

65494504

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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	6.96	-48.32	3	5	1	62	341.41	4	↓ MOL2 SDF SMILES Flexibase

65509264

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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)	2.29	6.31	-44.5	3	6	1	75	372.518	5	↓ MOL2 SDF SMILES Flexibase

65527176

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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)	1.05	5.53	-45.8	3	7	1	80	341.439	5	↓ MOL2 SDF SMILES Flexibase

65534939

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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)	1.64	7.03	-42.33	2	4	1	46	247.366	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	5.75	-4.16	1	4	0	41	246.358	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	7.47	-84.38	3	4	2	47	248.374	3	↓ MOL2 SDF SMILES Flexibase

67459145

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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)	1.89	6.52	-49.9	2	6	1	72	350.345	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	5.44	-10.99	1	6	0	68	349.337	4	↓ MOL2 SDF SMILES Flexibase

67515559

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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	4.15	-93.49	4	7	2	84	306.414	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.24	2.88	-50.09	3	7	1	80	305.406	3	↓ MOL2 SDF SMILES Flexibase

67515561

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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	4.05	-93.78	4	7	2	84	306.414	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.24	2.78	-50.32	3	7	1	80	305.406	3	↓ MOL2 SDF SMILES Flexibase

67561845

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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)	1.73	3.14	-45.95	2	6	1	64	344.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	2.08	-8.96	1	6	0	60	343.427	5	↓ MOL2 SDF SMILES Flexibase

49510749

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DHI1-1-E	11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	54	0.48	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DHI1_MOUSE	P50172	11-beta-hydroxysteroid Dehydrogenase 1, Mouse	54	0.48	Binding ≤ 1μM
DHI1_HUMAN	P28845	11-beta-hydroxysteroid Dehydrogenase 1, Human	547	0.42	Binding ≤ 1μM
DHI1_MOUSE	P50172	11-beta-hydroxysteroid Dehydrogenase 1, Mouse	54	0.48	Binding ≤ 10μM
DHI1_HUMAN	P28845	11-beta-hydroxysteroid Dehydrogenase 1, Human	547	0.42	Binding ≤ 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)	2.98	5.24	-47.11	2	4	1	54	309.455	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	3.96	-7.48	1	4	0	49	308.447	3	↓ MOL2 SDF SMILES Flexibase

67739938

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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)	2.30	5.87	-46.19	4	6	1	78	362.457	4	↓ MOL2 SDF SMILES Flexibase

67755460

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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)	2.56	8.1	-56.77	2	6	1	63	387.46	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	6.83	-13.86	1	6	0	59	386.452	3	↓ MOL2 SDF SMILES Flexibase

67935264

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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)	2.74	4.43	-42.93	2	4	1	46	318.828	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.74	3.37	-6.16	1	4	0	41	317.82	3	↓ MOL2 SDF SMILES Flexibase

67935354

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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)	0.92	7.06	-52.94	3	6	1	75	352.462	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	5.97	-10.99	2	6	0	70	351.454	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.92	7.4	-89.63	4	6	2	76	353.47	6	↓ MOL2 SDF SMILES Flexibase

67947399

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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)	1.59	6.19	-51.67	2	6	1	80	333.437	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.59	4.91	-15.85	1	6	0	75	332.429	2	↓ MOL2 SDF SMILES Flexibase

67954620

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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)	2.47	5.09	-43.71	2	5	1	55	328.436	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	4.02	-9.46	1	5	0	51	327.428	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 101539
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 = 101539 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=101539&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": "101539"        

    });
</script>

ZINC 12

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