ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TAAR1-2-E	Trace Amine-associated Receptor 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	4380	0.75	Functional ≤ 10μM
CP2A5-1-E	Cytochrome P450 2A5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4000	0.76	ADME/T ≤ 10μM
CP2A6-1-E	Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic	Eukaryotes	5300	0.74	ADME/T ≤ 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)	1.37	3.99	-44.19	3	1	1	28	136.218	2	↓ MOL2 SDF SMILES Flexibase

895145

Analogs

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Popular Name: Benzaldehyde Benzaldehyde

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP2A5-1-E	Cytochrome P450 2A5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3280	0.96	ADME/T ≤ 10μM
CP2A6-1-E	Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic	Eukaryotes	3920	0.95	ADME/T ≤ 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)	1.73	4.22	-6.49	0	1	0	17	106.124	1	↓ MOL2 SDF SMILES Flexibase

157146

Analogs

34426560

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP2A5-1-E	Cytochrome P450 2A5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5230	0.74	ADME/T ≤ 10μM
CP2A6-1-E	Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic	Eukaryotes	5150	0.74	ADME/T ≤ 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)	1.78	3.53	-7.83	0	2	0	26	136.15	2	↓ MOL2 SDF SMILES Flexibase

896404

Analogs

1729595

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Popular Name: p-Tolualdehyde p-Tolualdehyde

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP2A5-1-E	Cytochrome P450 2A5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4680	0.83	ADME/T ≤ 10μM
CP2A6-1-E	Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic	Eukaryotes	4880	0.83	ADME/T ≤ 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)	2.18	1.93	-6.42	0	1	0	17	120.151	1	↓ MOL2 SDF SMILES Flexibase

388507

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP2A5-2-E	Cytochrome P450 2A5 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1000	1.05	ADME/T ≤ 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	0.91	-1.48	0	0	0	0	147.004	0	↓ MOL2 SDF SMILES Flexibase

1575722

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP1A2-2-E	Cytochrome P450 1A2 (cluster #2 Of 3), Eukaryotic	Eukaryotes	2300	0.66	ADME/T ≤ 10μM
CP2A5-2-E	Cytochrome P450 2A5 (cluster #2 Of 2), Eukaryotic	Eukaryotes	5500	0.61	ADME/T ≤ 10μM
CP2A6-5-E	Cytochrome P450 2A6 (cluster #5 Of 5), Eukaryotic	Eukaryotes	2500	0.65	ADME/T ≤ 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)	4.41	7.61	-2.8	0	0	0	0	197.064	0	↓ MOL2 SDF SMILES Flexibase

4203404

Analogs

33690081
36683743

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Popular Name: 2-Tetralone 2-Tetralone

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP2A5-1-E	Cytochrome P450 2A5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	9705	0.64	ADME/T ≤ 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)	1.80	6.04	-5.48	0	1	0	17	146.189	0	↓ MOL2 SDF SMILES Flexibase

1555546

Analogs

32192705
39119708
39119712
39321580

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP2A5-2-E	Cytochrome P450 2A5 (cluster #2 Of 2), Eukaryotic	Eukaryotes	4800	0.68	ADME/T ≤ 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)	2.49	0.72	-5.5	0	1	0	12	143.189	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.49	0.78	-28.75	1	1	1	14	144.197	0	↓ MOL2 SDF SMILES Flexibase

1628162

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP2A5-2-E	Cytochrome P450 2A5 (cluster #2 Of 2), Eukaryotic	Eukaryotes	7300	0.65	ADME/T ≤ 10μM
CP2A6-5-E	Cytochrome P450 2A6 (cluster #5 Of 5), Eukaryotic	Eukaryotes	670	0.79	ADME/T ≤ 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)	2.31	6.84	-3.85	0	0	0	0	146.164	0	↓ MOL2 SDF SMILES Flexibase

1672947

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP2A5-2-E	Cytochrome P450 2A5 (cluster #2 Of 2), Eukaryotic	Eukaryotes	2500	0.71	ADME/T ≤ 10μM
CP2A6-5-E	Cytochrome P450 2A6 (cluster #5 Of 5), Eukaryotic	Eukaryotes	550	0.80	ADME/T ≤ 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)	3.93	7.37	-3.15	0	0	0	0	207.07	0	↓ MOL2 SDF SMILES Flexibase

1669605

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP2A5-1-E	Cytochrome P450 2A5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1700	0.67	ADME/T ≤ 10μM
CP2A6-1-E	Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic	Eukaryotes	10000	0.58	ADME/T ≤ 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)	3.99	1.96	-3.58	0	0	0	0	156.228	0	↓ MOL2 SDF SMILES Flexibase

1669604

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP2A5-2-E	Cytochrome P450 2A5 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1400	0.68	ADME/T ≤ 10μM
CP2A6-1-E	Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic	Eukaryotes	1700	0.67	ADME/T ≤ 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)	3.99	8.08	-3.61	0	0	0	0	156.228	0	↓ MOL2 SDF SMILES Flexibase

388500

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP2A5-2-E	Cytochrome P450 2A5 (cluster #2 Of 2), Eukaryotic	Eukaryotes	2200	0.99	ADME/T ≤ 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)	3.56	-0.32	-1.38	0	0	0	0	235.906	0	↓ MOL2 SDF SMILES Flexibase

1512320

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP2A5-2-E	Cytochrome P450 2A5 (cluster #2 Of 2), Eukaryotic	Eukaryotes	2400	0.66	ADME/T ≤ 10μM
CP2A6-5-E	Cytochrome P450 2A6 (cluster #5 Of 5), Eukaryotic	Eukaryotes	2500	0.65	ADME/T ≤ 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)	4.41	7.61	-2.94	0	0	0	0	197.064	0	↓ MOL2 SDF SMILES Flexibase

967412

Analogs

39384787

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP2A5-2-E	Cytochrome P450 2A5 (cluster #2 Of 2), Eukaryotic	Eukaryotes	4603	0.62	ADME/T ≤ 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)	3.18	1.34	-5.07	0	1	0	9	158.2	1	↓ MOL2 SDF SMILES Flexibase

1666853

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP2A5-2-E	Cytochrome P450 2A5 (cluster #2 Of 2), Eukaryotic	Eukaryotes	7000	0.66	ADME/T ≤ 10μM
CP2A6-1-E	Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic	Eukaryotes	2400	0.72	ADME/T ≤ 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)	3.57	7.42	-3.56	0	0	0	0	142.201	0	↓ MOL2 SDF SMILES Flexibase

1694147

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP1A2-2-E	Cytochrome P450 1A2 (cluster #2 Of 3), Eukaryotic	Eukaryotes	7900	0.60	ADME/T ≤ 10μM
CP2A5-2-E	Cytochrome P450 2A5 (cluster #2 Of 2), Eukaryotic	Eukaryotes	9908	0.58	ADME/T ≤ 10μM
CP2A6-1-E	Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic	Eukaryotes	8300	0.59	ADME/T ≤ 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)	3.95	7.95	-3.78	0	0	0	0	156.228	0	↓ MOL2 SDF SMILES Flexibase

1689599

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP2A5-1-E	Cytochrome P450 2A5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4800	0.62	ADME/T ≤ 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)	4.04	8.19	-3.34	0	0	0	0	156.228	1	↓ MOL2 SDF SMILES Flexibase

6021033

Analogs

39250338
39250339

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Popular Name: Amphetamine Amphetamine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-1-E	Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	7660	0.72	Binding ≤ 10μM
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	7660	0.72	Binding ≤ 10μM
5HT1D-1-E	Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	7660	0.72	Binding ≤ 10μM
5HT1F-1-E	Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	7660	0.72	Binding ≤ 10μM
TAAR1-2-E	Trace Amine-associated Receptor 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	935	0.84	Functional ≤ 10μM
CP2A5-1-E	Cytochrome P450 2A5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2850	0.78	ADME/T ≤ 10μM
CP2A6-1-E	Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic	Eukaryotes	3500	0.76	ADME/T ≤ 10μM
Z50597-12-O	Rattus Norvegicus (cluster #12 Of 12), Other	Other	490	0.88	Functional ≤ 10μM
Z50597-12-O	Rattus Norvegicus (cluster #12 Of 12), Other	Other	500	0.88	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)	1.32	4.01	-39.14	3	1	1	28	136.218	2	↓ MOL2 SDF SMILES Flexibase

6036847

Analogs

39250338
39250339

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-1-E	Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	7660	0.72	Binding ≤ 10μM
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	7660	0.72	Binding ≤ 10μM
5HT1D-1-E	Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	7660	0.72	Binding ≤ 10μM
5HT1F-1-E	Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	7660	0.72	Binding ≤ 10μM
SC6A3-2-E	Dopamine Transporter (cluster #2 Of 3), Eukaryotic	Eukaryotes	4900	0.74	Binding ≤ 10μM
TAAR1-2-E	Trace Amine-associated Receptor 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	920	0.85	Functional ≤ 10μM
CP2A5-1-E	Cytochrome P450 2A5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2850	0.78	ADME/T ≤ 10μM
CP2A6-1-E	Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic	Eukaryotes	3500	0.76	ADME/T ≤ 10μM
Z50597-12-O	Rattus Norvegicus (cluster #12 Of 12), Other	Other	490	0.88	Functional ≤ 10μM
Z50597-12-O	Rattus Norvegicus (cluster #12 Of 12), Other	Other	800	0.85	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)	1.32	4	-39.2	3	1	1	28	136.218	2	↓ MOL2 SDF SMILES Flexibase

12358728

Analogs

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Popular Name: Phenethylamine Phenethylamine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TAAR1-2-E	Trace Amine-associated Receptor 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	129	1.07	Functional ≤ 10μM
CP2A5-1-E	Cytochrome P450 2A5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3000	0.86	ADME/T ≤ 10μM
CP2A6-1-E	Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic	Eukaryotes	4410	0.83	ADME/T ≤ 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)	0.92	3.31	-44.08	3	1	1	28	122.191	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = CP2A5_MOUSE
anotation.type = A10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'CP2A5\\_MOUSE' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=CP2A5_MOUSE&filter.purchasability=purchasable

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', {
        "annotation.name": "CP2A5_MOUSE"        

    });
</script>