ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

776

Analogs

3831544
59555681
59555682

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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)	-0.34	11.26	-32.86	0	2	1	9	320.503	3	↓ MOL2 SDF SMILES Flexibase

780

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)	3.93	10.63	-34.86	1	1	1	4	276.45	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.93	8.22	-3.93	0	1	0	3	275.442	2	↓ MOL2 SDF SMILES Flexibase

783

Analogs

3812878
39241001
39241002

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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)	0.85	2.1	-29.04	0	1	1	0	330.542	2	↓ MOL2 SDF SMILES Flexibase

34560664

Analogs

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Popular Name: ethyl ethyl

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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)	3.21	10.63	-8.74	0	4	0	47	377.481	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	11.15	-48.28	0	4	-1	47	376.473	7	↓ MOL2 SDF SMILES Flexibase

34560665

Analogs

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Popular Name: ethyl ethyl

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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)	3.21	10.66	-6.53	0	4	0	47	377.481	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	11.18	-47.46	0	4	-1	47	376.473	7	↓ MOL2 SDF SMILES Flexibase

34560666

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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)	2.22	9.82	-47.77	0	4	-1	60	348.419	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.22	11.3	-40.96	1	4	0	62	349.427	5	↓ MOL2 SDF SMILES Flexibase

34560667

Analogs

22065576

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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)	4.01	10.19	-13.49	0	6	0	73	425.934	9	↓ MOL2 SDF SMILES Flexibase

34560668

Analogs

22065576

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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)	4.01	10.31	-9.27	0	6	0	73	425.934	9	↓ MOL2 SDF SMILES Flexibase

17142865

Analogs

4097859

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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)	2.78	9.39	-52.55	1	4	1	42	337.443	1	↓ MOL2 SDF SMILES Flexibase

19864716

Analogs

19864719
34911981
34911984

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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)	2.03	4.62	-9.76	0	4	0	39	273.332	1	↓ MOL2 SDF SMILES Flexibase

19864719

Analogs

34911981
34911984
19864716

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Popular Name: methoxyBLAHone methoxyBLAHone

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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)	2.03	4.16	-10.24	0	4	0	39	273.332	1	↓ MOL2 SDF SMILES Flexibase

53600371

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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)	3.83	7.81	-11.24	0	4	0	34	336.435	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	10.1	-48.66	1	4	1	36	337.443	2	↓ MOL2 SDF SMILES Flexibase

53620281

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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)	1.17	2.87	-12.55	1	4	0	47	277.393	1	↓ MOL2 SDF SMILES Flexibase

53620286

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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)	2.08	3.56	-10.72	2	4	0	56	331.416	3	↓ MOL2 SDF SMILES Flexibase

56870899

Analogs

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Popular Name: geissoschizine geissoschizine

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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)	3.74	7.95	-9.99	1	5	0	62	352.434	4	↓ MOL2 SDF SMILES Flexibase

56871164

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)	1.56	5.88	-11.6	1	6	0	68	371.433	4	↓ MOL2 SDF SMILES Flexibase

56871287

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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)	2.84	4.8	-10.52	2	5	0	66	352.434	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	7.09	-46.51	3	5	1	67	353.442	3	↓ MOL2 SDF SMILES Flexibase

56871301

Analogs

35465618

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Popular Name: sarpagine sarpagine

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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	3.92	-42.93	4	4	1	61	311.405	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	1.64	-7.96	3	4	0	59	310.397	1	↓ MOL2 SDF SMILES Flexibase

56871378

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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)	3.76	5.85	-8.04	1	4	0	45	322.408	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.76	8.14	-47.6	2	4	1	47	323.416	2	↓ MOL2 SDF SMILES Flexibase

56871379

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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)	3.76	6.19	-9.1	1	4	0	45	322.408	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.76	8.49	-48.39	2	4	1	47	323.416	2	↓ MOL2 SDF SMILES Flexibase

58550326

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)	3.83	9.83	-13.49	0	3	0	30	343.373	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	12.09	-37.25	1	3	1	31	344.381	2	↓ MOL2 SDF SMILES Flexibase

58569003

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
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	53	0.49	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	1530	0.39	Binding ≤ 10μM
SC6A2-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	68	0.48	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	910	0.40	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	5070	0.35	Binding ≤ 10μM
SC6A4-4-E	Serotonin Transporter (cluster #4 Of 4), Eukaryotic	Eukaryotes	1140	0.40	Binding ≤ 10μM
SC6A4-4-E	Serotonin Transporter (cluster #4 Of 4), Eukaryotic	Eukaryotes	7480	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	910	0.40	Binding ≤ 1μM
SC6A3_RAT	P23977	Dopamine Transporter, Rat	481	0.42	Binding ≤ 1μM
Q9WTR4_RAT	Q9WTR4	Norepinephrine Transporter, Rat	53	0.49	Binding ≤ 1μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	68	0.48	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	1570	0.39	Binding ≤ 10μM
SC6A3_RAT	P23977	Dopamine Transporter, Rat	481	0.42	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	1040	0.40	Binding ≤ 10μM
Q9WTR4_RAT	Q9WTR4	Norepinephrine Transporter, Rat	53	0.49	Binding ≤ 10μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	1140	0.40	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	2330	0.38	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)	3.60	10.13	-39.06	1	3	1	31	284.379	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	7.91	-4.41	0	3	0	30	283.371	3	↓ MOL2 SDF SMILES Flexibase

69049636

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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	3.36	-92.3	4	2	2	32	154.257	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.24	2.95	-33.57	3	2	1	30	153.249	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.24	0.93	-43.06	3	2	1	31	153.249	1	↓ MOL2 SDF SMILES Flexibase

69049971

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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)	1.40	6.78	-97.92	4	2	2	32	218.344	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	6.37	-34.87	3	2	1	30	217.336	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	4.52	-41.81	3	2	1	31	217.336	3	↓ MOL2 SDF SMILES Flexibase

69050435

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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)	0.51	4.13	-88.01	4	2	2	32	168.284	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.51	1.7	-43.74	3	2	1	31	167.276	2	↓ MOL2 SDF SMILES Flexibase

69500252

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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)	1.68	7.55	-93.76	4	2	2	32	232.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	5.27	-45.02	3	2	1	31	231.363	4	↓ MOL2 SDF SMILES Flexibase

64539917

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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)	4.92	11.39	-41.87	2	2	1	25	364.553	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.92	9.12	-2.9	1	2	0	23	363.545	1	↓ MOL2 SDF SMILES Flexibase

64539918

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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)	4.92	11.55	-41.12	2	2	1	25	364.553	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.92	9.34	-3.34	1	2	0	23	363.545	1	↓ MOL2 SDF SMILES Flexibase

64540233

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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)	4.92	11.61	-39.95	2	2	1	25	364.553	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.92	10.8	-3.24	1	2	0	23	363.545	1	↓ MOL2 SDF SMILES Flexibase

64540234

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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)	4.92	10.99	-37.18	2	2	1	25	364.553	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.92	8.91	-3.47	1	2	0	23	363.545	1	↓ MOL2 SDF SMILES Flexibase

55065565

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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)	-0.22	9.14	-39.61	1	3	1	29	321.444	2	↓ MOL2 SDF SMILES Flexibase

55065569

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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)	3.11	2.78	-9.51	2	4	0	53	308.381	1	↓ MOL2 SDF SMILES Flexibase

55065571

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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)	3.11	1.29	-7.29	2	4	0	53	308.381	1	↓ MOL2 SDF SMILES Flexibase

55065573

Analogs

4097859

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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)	-1.07	6.64	-45.22	2	4	1	49	325.432	1	↓ MOL2 SDF SMILES Flexibase

55065576

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3999440

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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)	6.42	9.52	-5.66	2	4	0	40	382.511	3	↓ MOL2 SDF SMILES Flexibase

55065583

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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)	2.23	12.71	-39.35	2	4	1	36	399.562	3	↓ MOL2 SDF SMILES Flexibase

65731351

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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	8.53	-52.34	0	5	-1	70	354.835	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.56	10.31	-57.76	1	5	0	71	355.843	5	↓ MOL2 SDF SMILES Flexibase

65731352

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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	8.55	-48.67	0	5	-1	70	354.835	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.56	10.35	-54.73	1	5	0	71	355.843	5	↓ MOL2 SDF SMILES Flexibase

66148579

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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	4.96	-63.97	3	5	1	65	430.322	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	2.73	-12.95	2	5	0	64	429.314	1	↓ MOL2 SDF SMILES Flexibase

40442722

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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)	2.92	9.21	-9.01	0	3	0	37	331.412	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.89	11.79	-52.38	3	8	1	92	435.552	1	↓ MOL2 SDF SMILES Flexibase

40442723

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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)	2.92	9.14	-9.42	0	3	0	37	331.412	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	10.28	-8.96	1	5	0	54	309.417	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	10.79	-47.21	1	3	1	39	332.42	4	↓ MOL2 SDF SMILES Flexibase

70005349

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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)	3.56	4.67	-6.46	1	4	0	37	322.408	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.56	6.98	-41.69	2	4	1	39	323.416	1	↓ MOL2 SDF SMILES Flexibase

40972399

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Popular Name: (Z)-Akuammidine (Z)-Akuammidine

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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)	2.86	9.26	-39.55	1	5	1	43	355.458	1	↓ MOL2 SDF SMILES Flexibase

40972401

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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)	2.89	8.93	-37.01	1	6	1	52	385.484	2	↓ MOL2 SDF SMILES Flexibase

37242664

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Popular Name: BLAH BLAH

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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)	DL
Ref Reference (pH 7)	2.60	7.71	-94.84	3	2	2	21	234.387	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	6.45	-29.6	2	2	1	16	233.379	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	5.89	-36.6	2	2	1	20	233.379	↓ MOL2 SDF SMILES Flexibase

49525595

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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)	3.77	10.16	-41.26	1	3	1	31	302.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	7.9	-4.86	0	3	0	30	301.361	3	↓ MOL2 SDF SMILES Flexibase

49525603

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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)	3.11	6.76	-35.14	2	2	1	25	256.369	2	↓ MOL2 SDF SMILES Flexibase

49526115

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)	5.40	13.5	-40.58	1	3	1	31	360.477	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.40	11.23	-5.52	0	3	0	30	359.469	4	↓ MOL2 SDF SMILES Flexibase

49552068

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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)	2.76	9.33	-90.58	1	4	0	57	308.381	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	6.84	-61.87	0	4	-1	56	307.373	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 501
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 = 501 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=501&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": "501"        

    });
</script>

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