ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

609

Analogs

896868
896870
896873
36965091
36965092

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Popular Name: Phenmetrazine Phenmetrazine

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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)	1.86	4.43	-39.12	2	2	1	26	178.255	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	3.14	-3.43	1	2	0	21	177.247	1	↓ MOL2 SDF SMILES Flexibase

32752742

Analogs

37818345
37818346
37818347
37818348
37832773

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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	7.77	-7.77	0	3	0	30	261.365	3	↓ MOL2 SDF SMILES Flexibase

32752743

Analogs

37818345
37818346
37818347
37818348
37818361

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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	7.79	-7.78	0	3	0	30	261.365	3	↓ MOL2 SDF SMILES Flexibase

71491558

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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)	1.29	0.86	-4.7	1	3	0	33	193.246	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	3.28	-39.19	2	3	1	34	194.254	1	↓ MOL2 SDF SMILES Flexibase

71491559

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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)	1.29	0.83	-4.8	1	3	0	33	193.246	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	3.25	-39.75	2	3	1	34	194.254	1	↓ MOL2 SDF SMILES Flexibase

71491563

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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)	1.27	0.86	-4.64	1	3	0	33	193.246	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	3.28	-38.23	2	3	1	34	194.254	1	↓ MOL2 SDF SMILES Flexibase

71491566

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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)	1.27	0.82	-4.82	1	3	0	33	193.246	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	3.24	-39.02	2	3	1	34	194.254	1	↓ MOL2 SDF SMILES Flexibase

71510399

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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)	1.86	3.7	-37.29	2	3	1	35	208.281	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	2.41	-4.23	1	3	0	30	207.273	2	↓ MOL2 SDF SMILES Flexibase

71510400

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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)	1.86	4.01	-37.09	2	3	1	35	208.281	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	2.72	-4.37	1	3	0	30	207.273	2	↓ MOL2 SDF SMILES Flexibase

71510401

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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)	1.86	4.01	-37.1	2	3	1	35	208.281	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	2.72	-4.72	1	3	0	30	207.273	2	↓ MOL2 SDF SMILES Flexibase

71510402

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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)	1.86	3.71	-37.27	2	3	1	35	208.281	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	2.41	-4.6	1	3	0	30	207.273	2	↓ MOL2 SDF SMILES Flexibase

71510412

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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	3.5	-40.98	2	3	1	35	208.281	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	2.21	-4.25	1	3	0	30	207.273	2	↓ MOL2 SDF SMILES Flexibase

71510413

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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	3.71	-40.28	2	3	1	35	208.281	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	2.42	-4.43	1	3	0	30	207.273	2	↓ MOL2 SDF SMILES Flexibase

71510414

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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	3.72	-40.17	2	3	1	35	208.281	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	2.44	-4.44	1	3	0	30	207.273	2	↓ MOL2 SDF SMILES Flexibase

71510415

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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	3.56	-40.99	2	3	1	35	208.281	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	2.27	-4.14	1	3	0	30	207.273	2	↓ MOL2 SDF SMILES Flexibase

71511628

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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	5.33	-45.81	2	2	1	26	210.272	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	3.97	-3.56	1	2	0	21	209.264	1	↓ MOL2 SDF SMILES Flexibase

71511629

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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	5.27	-44.74	2	2	1	26	210.272	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	3.92	-3.73	1	2	0	21	209.264	1	↓ MOL2 SDF SMILES Flexibase

71511630

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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	5.29	-44.85	2	2	1	26	210.272	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	4.09	-3.39	1	2	0	21	209.264	1	↓ MOL2 SDF SMILES Flexibase

71511631

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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	5.31	-45.73	2	2	1	26	210.272	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	3.94	-3.81	1	2	0	21	209.264	1	↓ MOL2 SDF SMILES Flexibase

71523073

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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)	1.97	4.68	-44.07	2	3	1	35	222.308	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	3.31	-4.42	1	3	0	30	221.3	2	↓ MOL2 SDF SMILES Flexibase

71523074

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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)	1.97	4.61	-43.11	2	3	1	35	222.308	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	3.26	-4.52	1	3	0	30	221.3	2	↓ MOL2 SDF SMILES Flexibase

71523075

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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)	1.97	4.63	-43.14	2	3	1	35	222.308	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	3.43	-4.24	1	3	0	30	221.3	2	↓ MOL2 SDF SMILES Flexibase

71523076

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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)	1.97	4.65	-43.95	2	3	1	35	222.308	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	3.29	-4.6	1	3	0	30	221.3	2	↓ MOL2 SDF SMILES Flexibase

71533431

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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	3.63	-40.4	2	3	1	35	228.699	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	2.27	-4.17	1	3	0	30	227.691	2	↓ MOL2 SDF SMILES Flexibase

71533432

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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	3.63	-40.46	2	3	1	35	228.699	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	2.27	-3.9	1	3	0	30	227.691	2	↓ MOL2 SDF SMILES Flexibase

71545890

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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)	2.67	5.7	-43.56	2	3	1	35	236.335	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	4.33	-4.15	1	3	0	30	235.327	5	↓ MOL2 SDF SMILES Flexibase

71545891

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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)	2.67	5.67	-43.5	2	3	1	35	236.335	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	4.3	-4.42	1	3	0	30	235.327	5	↓ MOL2 SDF SMILES Flexibase

71546113

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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)	2.66	5.15	-39.56	2	3	1	35	236.335	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	3.87	-4.34	1	3	0	30	235.327	2	↓ MOL2 SDF SMILES Flexibase

53297967

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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	830	0.50	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	285	0.54	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	4600	0.44	Binding ≤ 10μM
Z104283-2-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #2 Of 2), Other	Other	9200	0.41	Functional ≤ 10μM
Z104288-1-O	Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 1), Other	Other	5100	0.44	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	285	0.54	Binding ≤ 1μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	830	0.50	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	285	0.54	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	830	0.50	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	4600	0.44	Binding ≤ 10μM
Z104288	Z104288	Neuronal Acetylcholine Receptor; Alpha3/beta4	5100	0.44	Functional ≤ 10μM
Z104283	Z104283	Neuronal Acetylcholine Receptor; Alpha4/beta2	9200	0.41	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)	2.77	4.09	-34.12	3	3	1	46	256.753	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	2.91	-2.89	2	3	0	41	255.745	1	↓ MOL2 SDF SMILES Flexibase

53297970

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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	-35.89	3	3	1	46	256.753	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	2.97	-2.87	2	3	0	41	255.745	1	↓ MOL2 SDF SMILES Flexibase

53312480

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	740	0.48	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	2140	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	740	0.48	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	2140	0.44	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	740	0.48	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)	2.35	3.69	-38.39	3	3	1	46	258.288	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	2.51	-4.71	2	3	0	41	257.28	1	↓ MOL2 SDF SMILES Flexibase

53312483

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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)	2.35	3.52	-40.32	3	3	1	46	258.288	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	2.57	-4.64	2	3	0	41	257.28	1	↓ MOL2 SDF SMILES Flexibase

53312845

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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	114	0.54	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	70	0.56	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	360	0.50	Binding ≤ 10μM
Z104282-1-O	Acetylcholine Receptor; Alpha1/beta1/delta/gamma (cluster #1 Of 1), Other	Other	7200	0.40	Functional ≤ 10μM
Z104288-1-O	Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 1), Other	Other	2600	0.43	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	70	0.56	Binding ≤ 1μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	114	0.54	Binding ≤ 1μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	360	0.50	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	70	0.56	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	114	0.54	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	360	0.50	Binding ≤ 10μM
Z104282	Z104282	Acetylcholine Receptor; Alpha1/beta1/delta/gamma	7200	0.40	Functional ≤ 10μM
Z104288	Z104288	Neuronal Acetylcholine Receptor; Alpha3/beta4	2600	0.43	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)	3.38	4.54	-36.3	3	3	1	46	291.198	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	3.36	-3.47	2	3	0	41	290.19	1	↓ MOL2 SDF SMILES Flexibase

53312848

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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	114	0.54	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	70	0.56	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	360	0.50	Binding ≤ 10μM
Z104282-1-O	Acetylcholine Receptor; Alpha1/beta1/delta/gamma (cluster #1 Of 1), Other	Other	7200	0.40	Functional ≤ 10μM
Z104288-1-O	Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 1), Other	Other	2600	0.43	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	70	0.56	Binding ≤ 1μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	114	0.54	Binding ≤ 1μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	360	0.50	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	70	0.56	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	114	0.54	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	360	0.50	Binding ≤ 10μM
Z104282	Z104282	Acetylcholine Receptor; Alpha1/beta1/delta/gamma	7200	0.40	Functional ≤ 10μM
Z104288	Z104288	Neuronal Acetylcholine Receptor; Alpha3/beta4	2600	0.43	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)	3.38	4.37	-38.23	3	3	1	46	291.198	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	3.42	-3.36	2	3	0	41	290.19	1	↓ MOL2 SDF SMILES Flexibase

53314560

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	9	0.59	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	6	0.61	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	4130	0.40	Binding ≤ 10μM
ACHA-1-E	Acetylcholine Receptor Protein Alpha Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.39	Functional ≤ 10μM
ACHB-1-E	Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.39	Functional ≤ 10μM
Z104282-1-O	Acetylcholine Receptor; Alpha1/beta1/delta/gamma (cluster #1 Of 1), Other	Other	10000	0.37	Functional ≤ 10μM
Z104283-2-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #2 Of 2), Other	Other	9500	0.37	Functional ≤ 10μM
Z104285-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #1 Of 1), Other	Other	8000	0.38	Functional ≤ 10μM
Z104288-1-O	Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 1), Other	Other	4800	0.39	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	30	0.55	Binding ≤ 1μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	31	0.55	Binding ≤ 1μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	300	0.48	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	30	0.55	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	31	0.55	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	300	0.48	Binding ≤ 10μM
ACHA_HUMAN	P02708	Acetylcholine Receptor Protein Alpha Chain, Human	5000	0.39	Functional ≤ 10μM
ACHB_HUMAN	P11230	Acetylcholine Receptor Protein Beta Chain, Human	5000	0.39	Functional ≤ 10μM
Z104282	Z104282	Acetylcholine Receptor; Alpha1/beta1/delta/gamma	10000	0.37	Functional ≤ 10μM
Z104288	Z104288	Neuronal Acetylcholine Receptor; Alpha3/beta4	3100	0.41	Functional ≤ 10μM
Z104283	Z104283	Neuronal Acetylcholine Receptor; Alpha4/beta2	7500	0.38	Functional ≤ 10μM
Z104285	Z104285	Neuronal Acetylcholine Receptor; Alpha4/beta4	8000	0.38	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)	3.84	5.45	-34.27	3	3	1	46	284.807	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	4.59	-2.46	2	3	0	41	283.799	3	↓ MOL2 SDF SMILES Flexibase

53314563

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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)	3.84	5.62	-33.21	3	3	1	46	284.807	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	4.6	-2.18	2	3	0	41	283.799	3	↓ MOL2 SDF SMILES Flexibase

53314564

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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	527	0.49	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	2870	0.43	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	6480	0.40	Binding ≤ 10μM
Z104288-1-O	Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 1), Other	Other	4600	0.42	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	527	0.49	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	2870	0.43	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	527	0.49	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	6480	0.40	Binding ≤ 10μM
Z104288	Z104288	Neuronal Acetylcholine Receptor; Alpha3/beta4	4600	0.42	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)	3.01	3.56	-2.95	1	3	0	33	269.772	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.01	5.75	-31.16	2	3	1	34	270.78	1	↓ MOL2 SDF SMILES Flexibase

53314567

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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)	3.01	3.79	-2.87	1	3	0	33	269.772	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.01	5.43	-32.56	2	3	1	34	270.78	1	↓ MOL2 SDF SMILES Flexibase

11802997

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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)	1.58	4.44	-42.34	2	2	1	26	178.255	1	↓ MOL2 SDF SMILES Flexibase

11802999

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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)	1.58	4.39	-42.42	2	2	1	26	178.255	1	↓ MOL2 SDF SMILES Flexibase

11803001

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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)	1.60	4.55	-41.61	2	2	1	26	178.255	1	↓ MOL2 SDF SMILES Flexibase

11803002

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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)	1.60	4.53	-41.49	2	2	1	26	178.255	1	↓ MOL2 SDF SMILES Flexibase

11803005

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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)	1.29	3.95	-39.06	2	2	1	26	182.218	1	↓ MOL2 SDF SMILES Flexibase

11803007

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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)	1.29	3.95	-39.05	2	2	1	26	182.218	1	↓ MOL2 SDF SMILES Flexibase

11803011

Analogs

32009172
32009175
33829089
36986241
36986243

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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)	1.34	3.92	-45.21	2	2	1	26	182.218	1	↓ MOL2 SDF SMILES Flexibase

11803013

Analogs

8318650

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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)	2.09	-1.24	-41.32	2	2	1	26	192.282	2	↓ MOL2 SDF SMILES Flexibase

11803015

Analogs

8318650

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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)	2.09	-1.26	-41.28	2	2	1	26	192.282	2	↓ MOL2 SDF SMILES Flexibase

11803017

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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)	1.18	3.28	-38.7	2	3	1	35	194.254	2	↓ MOL2 SDF SMILES Flexibase

11803019

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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)	1.18	3.28	-38.76	2	3	1	35	194.254	2	↓ MOL2 SDF SMILES Flexibase

11803021

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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)	1.21	3.19	-42.41	2	3	1	35	194.254	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 402
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 = 402 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=402&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": "402"        

    });
</script>

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