ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

19453603

Analogs

34986205
34987194
34987734

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)	3.43	10.6	-92.66	2	6	2	53	398.551	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	7.9	-8.87	0	6	0	51	396.535	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	8.25	-25.15	1	6	1	52	397.543	6	↓ MOL2 SDF SMILES Flexibase

19453605

Analogs

34987085
34987641

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)	2.77	8.91	-118.46	3	7	2	73	414.55	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	6.22	-13.19	1	7	0	71	412.534	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	6.58	-33.84	2	7	1	72	413.542	6	↓ MOL2 SDF SMILES Flexibase

19453607

Analogs

34987085
34987641

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)	3.04	10.89	-121.64	2	7	2	62	428.577	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	8.2	-12.99	0	7	0	60	426.561	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	8.56	-34.68	1	7	1	61	427.569	7	↓ MOL2 SDF SMILES Flexibase

19453609

Analogs

34986205
34987194
34987734

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)	3.04	10.29	-105.93	2	7	2	62	428.577	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	7.49	-11.17	0	7	0	60	426.561	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	7.84	-29.21	1	7	1	61	427.569	7	↓ MOL2 SDF SMILES Flexibase

19453611

Analogs

34987085
34987641
34987644

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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)	3.46	10.37	-107.29	2	6	2	53	398.551	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	7.69	-9.67	0	6	0	51	396.535	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	8.05	-27.75	1	6	1	52	397.543	6	↓ MOL2 SDF SMILES Flexibase

19453613

Analogs

34986205
34987194
34987734

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)	3.39	8.28	-100.09	3	6	2	64	384.524	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	5.44	-11.25	1	6	0	62	382.508	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	5.79	-27.29	2	6	1	63	383.516	5	↓ MOL2 SDF SMILES Flexibase

19453615

Analogs

34986205
34987194
34987734

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)	3.46	7.92	-25.2	1	6	1	52	397.543	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	7.57	-8.96	0	6	0	51	396.535	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	10.37	-98.76	2	6	2	53	398.551	6	↓ MOL2 SDF SMILES Flexibase

19453617

Analogs

34987085
34987641

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)	2.75	8.71	-115.22	3	6	2	64	384.524	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	5.97	-12.87	1	6	0	62	382.508	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	6.32	-32.43	2	6	1	63	383.516	5	↓ MOL2 SDF SMILES Flexibase

19453619

Analogs

34987085
34987641
34987644

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)	2.75	8.87	-111.31	3	6	2	64	384.524	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	6.13	-9.98	1	6	0	62	382.508	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	6.47	-29.51	2	6	1	63	383.516	5	↓ MOL2 SDF SMILES Flexibase

19453621

Analogs

34987085
34987641
34987644

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)	3.06	10.83	-112.95	2	6	2	53	398.551	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	8.09	-10.9	0	6	0	51	396.535	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	8.44	-29.68	1	6	1	52	397.543	6	↓ MOL2 SDF SMILES Flexibase

19453623

Analogs

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)	3.22	12.29	-116.37	2	6	2	53	422.573	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	9.55	-13.09	0	6	0	51	420.557	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	9.9	-31.93	1	6	1	52	421.565	7	↓ MOL2 SDF SMILES Flexibase

19453625

Analogs

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)	1.79	8.74	-125.67	4	8	2	96	441.576	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.79	6.01	-22.25	2	8	0	94	439.56	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.79	6.35	-40.48	3	8	1	95	440.568	8	↓ MOL2 SDF SMILES Flexibase

19453627

Analogs

34986205
34987194
34987734

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)	3.24	10.9	-109.11	2	7	2	62	428.577	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	8.1	-11.58	0	7	0	60	426.561	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	8.45	-31.02	1	7	1	61	427.569	7	↓ MOL2 SDF SMILES Flexibase

19453629

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)	3.58	12.38	-121.5	2	6	2	61	396.535	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	9.69	-10.91	0	6	0	59	394.519	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	10.05	-34.34	1	6	1	60	395.527	6	↓ MOL2 SDF SMILES Flexibase

19453631

Analogs

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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)	2.63	10.6	-116.33	3	6	2	64	395.551	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	7.92	-14.51	1	6	0	61	393.535	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	8.27	-37.15	2	6	1	63	394.543	5	↓ MOL2 SDF SMILES Flexibase

19453633

Analogs

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)	3.47	11.05	-109.58	2	5	2	44	368.525	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	8.36	-8.45	0	5	0	41	366.509	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	8.72	-28.09	1	5	1	43	367.517	5	↓ MOL2 SDF SMILES Flexibase

19453635

Analogs

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)	2.97	12.95	-111.31	2	6	2	61	396.535	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.97	10.26	-13.08	0	6	0	59	394.519	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.97	10.62	-30.04	1	6	1	60	395.527	6	↓ MOL2 SDF SMILES Flexibase

19453637

Analogs

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)	3.63	12.52	-112.63	2	5	2	44	392.547	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.63	9.83	-10.55	0	5	0	41	390.531	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.63	10.19	-30.12	1	5	1	43	391.539	6	↓ MOL2 SDF SMILES Flexibase

19453639

Analogs

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)	3.39	8.17	-107.33	3	6	2	64	384.524	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	5.42	-10.76	1	6	0	62	382.508	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	5.77	-30.24	2	6	1	63	383.516	5	↓ MOL2 SDF SMILES Flexibase

19453641

Analogs

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)	3.46	10.35	-105	2	6	2	53	398.551	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	7.6	-9.42	0	6	0	51	396.535	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	7.95	-27.31	1	6	1	52	397.543	6	↓ MOL2 SDF SMILES Flexibase

19453643

Analogs

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)	2.91	8.69	-111.8	3	5	2	55	354.498	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	5.93	-10.22	1	5	0	52	352.482	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	6.3	-30.01	2	5	1	54	353.49	4	↓ MOL2 SDF SMILES Flexibase

19453645

Analogs

34987085
34987641
34987644

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)	3.45	10.89	-104.54	2	5	2	44	368.525	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	8.14	-8.54	0	5	0	41	366.509	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	8.5	-24.93	1	5	1	43	367.517	5	↓ MOL2 SDF SMILES Flexibase

19453647

Analogs

34986205
34987085
34987194
34987641
34987734

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)	2.96	8.99	-99.39	3	6	2	64	384.524	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	6.21	-9.46	1	6	0	62	382.508	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	6.57	-26.84	2	6	1	63	383.516	5	↓ MOL2 SDF SMILES Flexibase

19453649

Analogs

34986205
34987194
34987734

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)	3.23	8.54	-27.92	1	6	1	52	397.543	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.23	8.18	-10.46	0	6	0	51	396.535	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.23	10.96	-102.47	2	6	2	53	398.551	6	↓ MOL2 SDF SMILES Flexibase

19453651

Analogs

34987081
34987196
34987296
34987732

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)	3.41	11.73	-106.06	2	4	2	35	338.499	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	9.04	-6.73	0	4	0	32	336.483	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	9.4	-26.31	1	4	1	34	337.491	4	↓ MOL2 SDF SMILES Flexibase

19453653

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)	3.35	9.01	-100.87	3	5	2	55	354.498	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	6.26	-9.56	1	5	0	52	352.482	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	6.6	-27.7	2	5	1	54	353.49	4	↓ MOL2 SDF SMILES Flexibase

19453655

Analogs

34986205
34987194
34987734

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)	3.42	11.03	-101.65	2	5	2	44	368.525	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	8.29	-7.55	0	5	0	41	366.509	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	8.63	-25.53	1	5	1	43	367.517	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 50921
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 = 50921 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=50921&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": "50921"        

    });
</script>

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