ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

44430302

Analogs

42852815

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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)	6.20	9.75	-8.31	3	5	0	87	516.763	2	↓ MOL2 SDF SMILES Flexibase

36532560

Analogs

3978269

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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)	8.08	12.49	-1.28	1	1	0	20	426.729	0	↓ MOL2 SDF SMILES Flexibase

36532562

Analogs

3978269

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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)	8.02	12.52	-1.15	1	1	0	20	426.729	0	↓ MOL2 SDF SMILES Flexibase

36532572

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)	5.55	9.24	-54.84	2	4	-1	81	471.702	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.55	7.28	-7.72	3	4	0	78	472.71	2	↓ MOL2 SDF SMILES Flexibase

36532576

Analogs

2117641
3941105

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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)	6.79	12.28	-55	1	3	-1	60	455.703	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.79	10.34	-6.35	2	3	0	58	456.711	1	↓ MOL2 SDF SMILES Flexibase

13545508

Analogs

34953949
34953950

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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)	5.81	8.96	-52.51	2	4	-1	81	471.702	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.81	6.99	-7.45	3	4	0	78	472.71	1	↓ MOL2 SDF SMILES Flexibase

13545510

Analogs

34953949
34953950

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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)	5.81	9.62	-49.71	2	4	-1	81	471.702	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.81	7.66	-6.23	3	4	0	78	472.71	1	↓ MOL2 SDF SMILES Flexibase

13545512

Analogs

34953949
34953950

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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)	5.81	9.71	-50.74	2	4	-1	81	471.702	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.81	7.73	-6.5	3	4	0	78	472.71	1	↓ MOL2 SDF SMILES Flexibase

13545514

Analogs

34953949
34953950

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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)	5.81	9.38	-52.01	2	4	-1	81	471.702	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.81	7.42	-6.93	3	4	0	78	472.71	1	↓ MOL2 SDF SMILES Flexibase

13545516

Analogs

40916316
40919175
4102266

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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)	5.93	5.89	-4.35	3	3	0	61	458.727	1	↓ MOL2 SDF SMILES Flexibase

13545518

Analogs

4102266

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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)	5.93	6.51	-4.25	3	3	0	61	458.727	1	↓ MOL2 SDF SMILES Flexibase

13545520

Analogs

5762239
5762240

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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)	5.93	6.56	-4.35	3	3	0	61	458.727	1	↓ MOL2 SDF SMILES Flexibase

13545522

Analogs

4102266

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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)	5.93	6.24	-4.66	3	3	0	61	458.727	1	↓ MOL2 SDF SMILES Flexibase

56851025

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DHI1-2-E	11-beta-hydroxysteroid Dehydrogenase 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	810	0.25	Binding ≤ 10μM
PTN1-3-E	Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic	Eukaryotes	5490	0.22	Binding ≤ 10μM
Z80874-6-O	CEM (T-cell Leukemia) (cluster #6 Of 7), Other	Other	3270	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DHI1_HUMAN	P28845	11-beta-hydroxysteroid Dehydrogenase 1, Human	810	0.25	Binding ≤ 1μM
DHI1_HUMAN	P28845	11-beta-hydroxysteroid Dehydrogenase 1, Human	810	0.25	Binding ≤ 10μM
PTN1_HUMAN	P18031	Protein-tyrosine Phosphatase 1B, Human	5490	0.22	Binding ≤ 10μM
Z80874	Z80874	CEM (T-cell Leukemia)	3270	0.23	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)	5.87	9.77	-53.8	2	4	-1	81	471.702	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.87	7.83	-7.4	3	4	0	78	472.71	1	↓ MOL2 SDF SMILES Flexibase

58548102

Analogs

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Popular Name: LS-98309 LS-98309

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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)	10.16	27.35	-3.85	0	2	0	26	665.144	16	↓ MOL2 SDF SMILES Flexibase

14243543

Analogs

14243544
14243545
14243546
14243547
14243548

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Popular Name: Dammarolic acid Dammarolic acid

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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)	4.70	6.81	-59.62	3	5	-1	101	487.701	2	↓ MOL2 SDF SMILES Flexibase

14243544

Analogs

8035519
8221271

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Popular Name: Dammarolic acid Dammarolic acid

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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)	4.70	5.48	-58.46	3	5	-1	101	487.701	2	↓ MOL2 SDF SMILES Flexibase

14243545

Analogs

8035519
8221271

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Popular Name: Dammarolic acid Dammarolic acid

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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)	4.70	6.98	-58.59	3	5	-1	101	487.701	2	↓ MOL2 SDF SMILES Flexibase

14243546

Analogs

8035519
8221271

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Popular Name: MADECASSIC ACID MADECASSIC ACID

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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)	3.78	4.38	-59	4	6	-1	121	503.7	2	↓ MOL2 SDF SMILES Flexibase

14243547

Analogs

8035519
8221271

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Popular Name: MADECASSIC ACID MADECASSIC ACID

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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)	3.78	4.47	-67.42	4	6	-1	121	503.7	2	↓ MOL2 SDF SMILES Flexibase

14243548

Analogs

8035519
8221271

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Popular Name: MADECASSIC ACID MADECASSIC ACID

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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)	3.78	2.41	-61.37	4	6	-1	121	503.7	2	↓ MOL2 SDF SMILES Flexibase

14243549

Analogs

8035519
8221271

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Popular Name: MADECASSIC ACID MADECASSIC ACID

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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)	3.78	4.29	-58.19	4	6	-1	121	503.7	2	↓ MOL2 SDF SMILES Flexibase

69481916

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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)	3.34	6.05	-129.57	3	7	-2	141	516.675	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.34	4.23	-63.71	4	7	-1	138	517.683	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.34	4.08	-55.6	4	7	-1	138	517.683	3	↓ MOL2 SDF SMILES Flexibase

66123993

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)	4.55	9.9	-111.29	2	6	-2	121	500.676	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.55	7.93	-62.53	3	6	-1	118	501.684	2	↓ MOL2 SDF SMILES Flexibase

66123995

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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)	4.55	9.81	-109.6	2	6	-2	121	500.676	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.55	8.11	-58.32	3	6	-1	118	501.684	2	↓ MOL2 SDF SMILES Flexibase

66123996

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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)	4.55	9.83	-105.55	2	6	-2	121	500.676	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.55	7.98	-57.22	3	6	-1	118	501.684	2	↓ MOL2 SDF SMILES Flexibase

66123998

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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)	4.55	9.61	-102.19	2	6	-2	121	500.676	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.55	7.89	-44.88	3	6	-1	118	501.684	2	↓ MOL2 SDF SMILES Flexibase

40655995

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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)	6.73	12.1	-50.83	1	3	-1	60	455.703	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.73	10.24	-5.72	2	3	0	58	456.711	1	↓ MOL2 SDF SMILES Flexibase

37246025

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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)	7.43	16.55	-49.66	0	4	-1	66	497.74	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.43	14.92	-7.74	1	4	0	64	498.748	3	↓ MOL2 SDF SMILES Flexibase

37246026

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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)	7.43	16.53	-47.61	0	4	-1	66	497.74	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.43	14.91	-7.21	1	4	0	64	498.748	3	↓ MOL2 SDF SMILES Flexibase

37246027

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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)	7.43	16.4	-48.16	0	4	-1	66	497.74	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.43	14.79	-7.55	1	4	0	64	498.748	3	↓ MOL2 SDF SMILES Flexibase

37246028

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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)	7.43	16.43	-52.59	0	4	-1	66	497.74	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.43	14.48	-8.97	1	4	0	64	498.748	3	↓ MOL2 SDF SMILES Flexibase

41779094

Analogs

14980264
14980267

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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)	5.81	10.12	-59.5	2	4	-1	81	471.702	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.81	8.17	-9.47	3	4	0	78	472.71	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 8436
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 = 8436 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=8436&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": "8436"        

    });
</script>

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Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations