ZINC 12

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Query Details

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ZINC Item

Suppliers, Protomers, & Similar Substances

12219972

Analogs

12219977
12293131
12293147
19084893

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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	8.26	-99.5	3	3	2	29	336.495	5	↓ MOL2 SDF SMILES Flexibase

12402921

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)	1.92	5.27	-6.86	1	3	0	47	228.295	1	↓ MOL2 SDF SMILES Flexibase

56727856

Analogs

3940618
3940615

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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
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	0.57	Binding ≤ 10μM
SC6A4-4-E	Serotonin Transporter (cluster #4 Of 4), Eukaryotic	Eukaryotes	1220	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	0.76	0.58	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	0.76	0.58	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	1220	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)	3.52	6.84	-46.23	2	4	1	51	345.246	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	4.51	-7.6	1	4	0	50	344.238	3	↓ MOL2 SDF SMILES Flexibase

56727950

Analogs

13742498

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	7	0.63	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	95	0.55	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_RAT	P23977	Dopamine Transporter, Rat	12.2	0.62	Binding ≤ 1μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	86.8	0.55	Binding ≤ 1μM
SC6A3_RAT	P23977	Dopamine Transporter, Rat	12.2	0.62	Binding ≤ 10μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	86.8	0.55	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)	4.73	10.43	-34.32	1	1	1	4	244.402	3	↓ MOL2 SDF SMILES Flexibase

56727951

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	5	0.61	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	24	0.56	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_RAT	P23977	Dopamine Transporter, Rat	1.99	0.64	Binding ≤ 1μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	21.7	0.56	Binding ≤ 1μM
SC6A3_RAT	P23977	Dopamine Transporter, Rat	1.99	0.64	Binding ≤ 10μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	21.7	0.56	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)	4.89	10.5	-38.06	1	1	1	4	262.392	3	↓ MOL2 SDF SMILES Flexibase

56727953

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	17	0.54	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_RAT	P23977	Dopamine Transporter, Rat	1.31	0.62	Binding ≤ 1μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	15.1	0.55	Binding ≤ 1μM
SC6A3_RAT	P23977	Dopamine Transporter, Rat	1.31	0.62	Binding ≤ 10μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	15.1	0.55	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)	5.68	11.89	-34.54	1	1	1	4	272.456	4	↓ MOL2 SDF SMILES Flexibase

56727962

Analogs

36177169

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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
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	3	0.57	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_RAT	P23977	Dopamine Transporter, Rat	0.81	0.61	Binding ≤ 1μM
SC6A3_RAT	P23977	Dopamine Transporter, Rat	0.81	0.61	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)	3.69	8.94	-44.01	1	3	1	31	292.374	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	6.6	-7.61	0	3	0	30	291.366	3	↓ MOL2 SDF SMILES Flexibase

56727963

Analogs

13738423

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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
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	6	0.58	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_RAT	P23977	Dopamine Transporter, Rat	6.27	0.57	Binding ≤ 1μM
SC6A3_RAT	P23977	Dopamine Transporter, Rat	6.27	0.57	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)	3.81	8.97	-32.46	1	3	1	31	294.802	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	7.63	-6.51	0	3	0	30	293.794	3	↓ MOL2 SDF SMILES Flexibase

56727965

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	4	0.56	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_RAT	P23977	Dopamine Transporter, Rat	3.91	0.56	Binding ≤ 1μM
SC6A3_RAT	P23977	Dopamine Transporter, Rat	3.91	0.56	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)	3.37	7.03	-32.09	3	4	1	57	354.268	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	5.69	-6.78	2	4	0	56	353.26	3	↓ MOL2 SDF SMILES Flexibase

56727967

Analogs

26259313
13738424

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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
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	26	0.53	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_RAT	P23977	Dopamine Transporter, Rat	26.1	0.53	Binding ≤ 1μM
SC6A3_RAT	P23977	Dopamine Transporter, Rat	26.1	0.53	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)	4.21	9.53	-32.5	1	3	1	31	386.253	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	8.19	-6.3	0	3	0	30	385.245	3	↓ MOL2 SDF SMILES Flexibase

56727968

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	0.60	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_RAT	P23977	Dopamine Transporter, Rat	1.35	0.59	Binding ≤ 1μM
SC6A3_RAT	P23977	Dopamine Transporter, Rat	1.35	0.59	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)	3.65	7.5	-31.98	3	4	1	57	401.268	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	6.16	-6.57	2	4	0	56	400.26	3	↓ MOL2 SDF SMILES Flexibase

56727970

Analogs

13738422

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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
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	16	0.55	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_RAT	P23977	Dopamine Transporter, Rat	16.4	0.54	Binding ≤ 1μM
SC6A3_RAT	P23977	Dopamine Transporter, Rat	16.4	0.54	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)	3.29	8.52	-33.16	1	3	1	31	278.347	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	7.18	-7.19	0	3	0	30	277.339	3	↓ MOL2 SDF SMILES Flexibase

56727972

Analogs

13738421

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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
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	12	0.55	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_RAT	P23977	Dopamine Transporter, Rat	12.1	0.55	Binding ≤ 1μM
SC6A3_RAT	P23977	Dopamine Transporter, Rat	12.1	0.55	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)	2.67	5.59	-33.16	2	4	1	51	276.356	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	4.26	-8.03	1	4	0	50	275.348	3	↓ MOL2 SDF SMILES Flexibase

56727995

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)	5.13	12.37	-39.72	1	3	1	31	426.318	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.13	10.17	-3.74	0	3	0	30	425.31	5	↓ MOL2 SDF SMILES Flexibase

56834558

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	3	0.50	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	3	0.50	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	3	0.50	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)	4.50	10.16	-8.86	0	3	0	30	329.415	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.50	11.41	-34.12	1	3	1	31	330.423	4	↓ MOL2 SDF SMILES Flexibase

58541423

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A2-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	87	0.41	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	9	0.47	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	0.4	0.55	Binding ≤ 1μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	87	0.41	Binding ≤ 1μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	8.5	0.47	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	0.4	0.55	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	87	0.41	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	8.5	0.47	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)	4.78	11.98	-38.72	1	3	1	31	397.308	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.78	11	-8.07	0	3	0	30	396.3	6	↓ MOL2 SDF SMILES Flexibase

58549372

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)	3.75	9.38	-38.82	1	2	1	22	272.412	3	↓ MOL2 SDF SMILES Flexibase

58563667

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A2-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	145	0.40	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	0.53	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	2	0.51	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	0.5	0.54	Binding ≤ 1μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	145	0.40	Binding ≤ 1μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	2.2	0.51	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	0.5	0.54	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	145	0.40	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	2.2	0.51	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)	5.05	12.46	-38.39	1	3	1	31	444.308	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.05	11.47	-7.87	0	3	0	30	443.3	6	↓ MOL2 SDF SMILES Flexibase

40440156

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)	2.52	9.08	-43.08	1	9	1	122	350.351	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	6.72	-5.63	0	9	0	121	349.343	5	↓ MOL2 SDF SMILES Flexibase

70098356

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)	2.13	4.46	-36.07	3	2	1	37	240.273	1	↓ MOL2 SDF SMILES Flexibase

49231475

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)	3.77	9.41	-45.6	2	4	1	51	356.486	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	7.05	-10.35	1	4	0	50	355.478	6	↓ MOL2 SDF SMILES Flexibase

49525607

Analogs

36177332

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Popular Name: isopropyl isopropyl

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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)	4.34	10.25	-38.21	1	3	1	31	302.438	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.34	8.19	-6.11	0	3	0	30	301.43	4	↓ MOL2 SDF SMILES Flexibase

49547545

Analogs

6522704

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	4.07	9.67	-38.87	1	3	1	31	288.411	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	7.32	-6.26	0	3	0	30	287.403	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 93458
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 = 93458 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=93458&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": "93458"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was