ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

504

Analogs

855
34142936
59686917

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	580	0.44	Binding ≤ 10μM
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	580	0.44	Binding ≤ 10μM
5HT1D-1-E	Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	580	0.44	Binding ≤ 10μM
5HT1E-1-E	Serotonin 1e (5-HT1e) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	4	0.59	Binding ≤ 10μM
5HT1F-1-E	Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	580	0.44	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	4	0.59	Binding ≤ 10μM
5HT2B-1-E	Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	5	0.58	Binding ≤ 10μM
5HT2C-1-E	Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	4	0.59	Binding ≤ 10μM
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	70	0.50	Binding ≤ 10μM
5HT3B-2-E	Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	70	0.50	Binding ≤ 10μM
5HT6R-1-E	Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	55	0.51	Binding ≤ 10μM
5HT7R-1-E	Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	8010	0.36	Binding ≤ 10μM
ACM5-2-E	Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic	Eukaryotes	1900	0.40	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	43	0.52	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	43	0.52	Binding ≤ 10μM
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	19	0.54	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	76	0.50	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	76	0.50	Binding ≤ 10μM
ADCY1-1-E	Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	71	0.50	Binding ≤ 10μM
ADCY2-2-E	Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic	Eukaryotes	71	0.50	Binding ≤ 10μM
ADCY8-1-E	Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic	Eukaryotes	71	0.50	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1420	0.41	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2841	0.39	Binding ≤ 10μM
HRH1-2-E	Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	2	0.61	Binding ≤ 10μM
HRH2-1-E	Histamine H2 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	190	0.47	Binding ≤ 10μM
HRH3-2-E	Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	14	0.55	Binding ≤ 10μM
HRH4-1-E	Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	14	0.55	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	26	0.53	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	2900	0.39	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	5500	0.37	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	5500	0.37	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	5500	0.37	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	5500	0.37	Binding ≤ 10μM
ADCY1-1-E	Brain Adenylate Cyclase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	190	0.47	Functional ≤ 10μM
ADCY2-1-E	Adenylate Cyclase Type II (cluster #1 Of 1), Eukaryotic	Eukaryotes	190	0.47	Functional ≤ 10μM
ADCY8-1-E	Adenylate Cyclase Type VIII (cluster #1 Of 1), Eukaryotic	Eukaryotes	190	0.47	Functional ≤ 10μM
HRH2-1-E	Histamine H2 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	880	0.42	Functional ≤ 10μM
DRD2-15-E	Dopamine D2 Receptor (cluster #15 Of 24), Eukaryotic	Eukaryotes	828	0.43	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	99	0.49	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 5), Other	Other	26	0.53	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	5012	0.37	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	3	0.60	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADCY2_HUMAN	Q08462	Adenylate Cyclase Type II, Human	65	0.50	Binding ≤ 1μM
ADCY8_HUMAN	P40145	Adenylate Cyclase Type VIII, Human	65	0.50	Binding ≤ 1μM
Z104304	Z104304	Adrenergic Receptor Alpha-1	28	0.53	Binding ≤ 1μM
ADA1A_RAT	P43140	Alpha-1a Adrenergic Receptor, Rat	0.1	0.70	Binding ≤ 1μM
ADA1A_BOVIN	P18130	Alpha-1a Adrenergic Receptor, Bovin	20	0.54	Binding ≤ 1μM
ADA1B_HUMAN	P35368	Alpha-1b Adrenergic Receptor, Human	43	0.52	Binding ≤ 1μM
ADA1D_HUMAN	P25100	Alpha-1d Adrenergic Receptor, Human	43	0.52	Binding ≤ 1μM
ADA2A_HUMAN	P08913	Alpha-2a Adrenergic Receptor, Human	4.8	0.58	Binding ≤ 1μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	210	0.47	Binding ≤ 1μM
ADA2A_BOVIN	Q28838	Alpha-2a Adrenergic Receptor, Bovin	20	0.54	Binding ≤ 1μM
ADA2B_BOVIN	O77700	Alpha-2b Adrenergic Receptor, Bovin	17	0.54	Binding ≤ 1μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	210	0.47	Binding ≤ 1μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	210	0.47	Binding ≤ 1μM
ADA2C_HUMAN	P18825	Alpha-2c Adrenergic Receptor, Human	19	0.54	Binding ≤ 1μM
ADCY1_HUMAN	Q08828	Brain Adenylate Cyclase 1, Human	65	0.50	Binding ≤ 1μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	1000	0.42	Binding ≤ 1μM
HRH1_CAVPO	P31389	Histamine H1 Receptor, Guinea Pig	190	0.47	Binding ≤ 1μM
HRH1_HUMAN	P35367	Histamine H1 Receptor, Human	1.7	0.61	Binding ≤ 1μM
HRH1_RAT	P31390	Histamine H1 Receptor, Rat	0.1	0.70	Binding ≤ 1μM
HRH2_RAT	P25102	Histamine H2 Receptor, Rat	14	0.55	Binding ≤ 1μM
HRH2_CAVPO	P47747	Histamine H2 Receptor, Guinea Pig	190	0.47	Binding ≤ 1μM
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	14	0.55	Binding ≤ 1μM
HRH4_RAT	Q91ZY1	Histamine H4 Receptor, Rat	14	0.55	Binding ≤ 1μM
Q9WTR4_RAT	Q9WTR4	Norepinephrine Transporter, Rat	101	0.49	Binding ≤ 1μM
Z50597	Z50597	Rattus Norvegicus	26	0.53	Binding ≤ 1μM
5HT1A_HUMAN	P08908	Serotonin 1a (5-HT1a) Receptor, Human	4.2	0.59	Binding ≤ 1μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	580	0.44	Binding ≤ 1μM
5HT1B_RAT	P28564	Serotonin 1b (5-HT1b) Receptor, Rat	580	0.44	Binding ≤ 1μM
5HT1B_HUMAN	P28222	Serotonin 1b (5-HT1b) Receptor, Human	4.2	0.59	Binding ≤ 1μM
5HT1D_HUMAN	P28221	Serotonin 1d (5-HT1d) Receptor, Human	4.2	0.59	Binding ≤ 1μM
5HT1D_RAT	P28565	Serotonin 1d (5-HT1d) Receptor, Rat	580	0.44	Binding ≤ 1μM
5HT1E_HUMAN	P28566	Serotonin 1e (5-HT1e) Receptor, Human	4.2	0.59	Binding ≤ 1μM
5HT1F_RAT	P30940	Serotonin 1f (5-HT1f) Receptor, Rat	580	0.44	Binding ≤ 1μM
5HT1F_HUMAN	P30939	Serotonin 1f (5-HT1f) Receptor, Human	4.2	0.59	Binding ≤ 1μM
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	4.3	0.59	Binding ≤ 1μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	1.1	0.63	Binding ≤ 1μM
5HT2B_RAT	P30994	Serotonin 2b (5-HT2b) Receptor, Rat	1.1	0.63	Binding ≤ 1μM
5HT2C_RAT	P08909	Serotonin 2c (5-HT2c) Receptor, Rat	1.1	0.63	Binding ≤ 1μM
5HT2C_HUMAN	P28335	Serotonin 2c (5-HT2c) Receptor, Human	10	0.56	Binding ≤ 1μM
5HT3A_MOUSE	P23979	Serotonin 3a (5-HT3a) Receptor, Mouse	252	0.46	Binding ≤ 1μM
5HT3A_RAT	P35563	Serotonin 3a (5-HT3a) Receptor, Rat	70	0.50	Binding ≤ 1μM
5HT3B_RAT	Q9JJ16	Serotonin 3b (5-HT3b) Receptor, Rat	70	0.50	Binding ≤ 1μM
5HT3B_MOUSE	Q9JHJ5	Serotonin 3b (5-HT3b) Receptor, Mouse	252	0.46	Binding ≤ 1μM
5HT6R_HUMAN	P50406	Serotonin 6 (5-HT6) Receptor, Human	55	0.51	Binding ≤ 1μM
5HT7R_HUMAN	P34969	Serotonin 7 (5-HT7) Receptor, Human	56	0.51	Binding ≤ 1μM
5HT7R_RAT	P32305	Serotonin 7 (5-HT7) Receptor, Rat	100	0.49	Binding ≤ 1μM
ADCY2_HUMAN	Q08462	Adenylate Cyclase Type II, Human	65	0.50	Binding ≤ 10μM
ADCY8_HUMAN	P40145	Adenylate Cyclase Type VIII, Human	65	0.50	Binding ≤ 10μM
Z104304	Z104304	Adrenergic Receptor Alpha-1	28	0.53	Binding ≤ 10μM
ADA1A_BOVIN	P18130	Alpha-1a Adrenergic Receptor, Bovin	20	0.54	Binding ≤ 10μM
ADA1A_RAT	P43140	Alpha-1a Adrenergic Receptor, Rat	1200	0.41	Binding ≤ 10μM
ADA1B_RAT	P15823	Alpha-1b Adrenergic Receptor, Rat	1200	0.41	Binding ≤ 10μM
ADA1B_HUMAN	P35368	Alpha-1b Adrenergic Receptor, Human	43	0.52	Binding ≤ 10μM
ADA1D_HUMAN	P25100	Alpha-1d Adrenergic Receptor, Human	43	0.52	Binding ≤ 10μM
ADA1D_RAT	P23944	Alpha-1d Adrenergic Receptor, Rat	1200	0.41	Binding ≤ 10μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	1200	0.41	Binding ≤ 10μM
ADA2A_BOVIN	Q28838	Alpha-2a Adrenergic Receptor, Bovin	20	0.54	Binding ≤ 10μM
ADA2A_HUMAN	P08913	Alpha-2a Adrenergic Receptor, Human	4.8	0.58	Binding ≤ 10μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	1200	0.41	Binding ≤ 10μM
ADA2B_BOVIN	O77700	Alpha-2b Adrenergic Receptor, Bovin	17	0.54	Binding ≤ 10μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	1200	0.41	Binding ≤ 10μM
ADA2C_HUMAN	P18825	Alpha-2c Adrenergic Receptor, Human	19	0.54	Binding ≤ 10μM
ADCY1_HUMAN	Q08828	Brain Adenylate Cyclase 1, Human	65	0.50	Binding ≤ 10μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	1420	0.41	Binding ≤ 10μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	2197	0.40	Binding ≤ 10μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	1000	0.42	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	2841	0.39	Binding ≤ 10μM
DRD3_RAT	P19020	Dopamine D3 Receptor, Rat	1524	0.41	Binding ≤ 10μM
HRH1_HUMAN	P35367	Histamine H1 Receptor, Human	1.7	0.61	Binding ≤ 10μM
HRH1_RAT	P31390	Histamine H1 Receptor, Rat	0.1	0.70	Binding ≤ 10μM
HRH1_CAVPO	P31389	Histamine H1 Receptor, Guinea Pig	190	0.47	Binding ≤ 10μM
HRH2_CAVPO	P47747	Histamine H2 Receptor, Guinea Pig	190	0.47	Binding ≤ 10μM
HRH2_RAT	P25102	Histamine H2 Receptor, Rat	14	0.55	Binding ≤ 10μM
HRH3_RAT	Q9QYN8	Histamine H3 Receptor, Rat	14	0.55	Binding ≤ 10μM
HRH4_RAT	Q91ZY1	Histamine H4 Receptor, Rat	14	0.55	Binding ≤ 10μM
ACM5_RAT	P08911	Muscarinic Acetylcholine Receptor M5, Rat	1900	0.40	Binding ≤ 10μM
Q9WTR4_RAT	Q9WTR4	Norepinephrine Transporter, Rat	101	0.49	Binding ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	26	0.53	Binding ≤ 10μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	1100	0.42	Binding ≤ 10μM
5HT1A_HUMAN	P08908	Serotonin 1a (5-HT1a) Receptor, Human	4.2	0.59	Binding ≤ 10μM
5HT1B_RAT	P28564	Serotonin 1b (5-HT1b) Receptor, Rat	1100	0.42	Binding ≤ 10μM
5HT1B_HUMAN	P28222	Serotonin 1b (5-HT1b) Receptor, Human	4.2	0.59	Binding ≤ 10μM
5HT1D_RAT	P28565	Serotonin 1d (5-HT1d) Receptor, Rat	1100	0.42	Binding ≤ 10μM
5HT1D_HUMAN	P28221	Serotonin 1d (5-HT1d) Receptor, Human	4.2	0.59	Binding ≤ 10μM
5HT1E_HUMAN	P28566	Serotonin 1e (5-HT1e) Receptor, Human	4.2	0.59	Binding ≤ 10μM
5HT1F_RAT	P30940	Serotonin 1f (5-HT1f) Receptor, Rat	1100	0.42	Binding ≤ 10μM
5HT1F_HUMAN	P30939	Serotonin 1f (5-HT1f) Receptor, Human	4.2	0.59	Binding ≤ 10μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	1.1	0.63	Binding ≤ 10μM
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	4.3	0.59	Binding ≤ 10μM
5HT2B_RAT	P30994	Serotonin 2b (5-HT2b) Receptor, Rat	1.1	0.63	Binding ≤ 10μM
5HT2C_RAT	P08909	Serotonin 2c (5-HT2c) Receptor, Rat	1.1	0.63	Binding ≤ 10μM
5HT2C_HUMAN	P28335	Serotonin 2c (5-HT2c) Receptor, Human	10	0.56	Binding ≤ 10μM
5HT3A_RAT	P35563	Serotonin 3a (5-HT3a) Receptor, Rat	70	0.50	Binding ≤ 10μM
5HT3A_MOUSE	P23979	Serotonin 3a (5-HT3a) Receptor, Mouse	252	0.46	Binding ≤ 10μM
5HT3B_MOUSE	Q9JHJ5	Serotonin 3b (5-HT3b) Receptor, Mouse	252	0.46	Binding ≤ 10μM
5HT3B_RAT	Q9JJ16	Serotonin 3b (5-HT3b) Receptor, Rat	70	0.50	Binding ≤ 10μM
5HT6R_HUMAN	P50406	Serotonin 6 (5-HT6) Receptor, Human	55	0.51	Binding ≤ 10μM
5HT7R_HUMAN	P34969	Serotonin 7 (5-HT7) Receptor, Human	56	0.51	Binding ≤ 10μM
5HT7R_RAT	P32305	Serotonin 7 (5-HT7) Receptor, Rat	100	0.49	Binding ≤ 10μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	2900	0.39	Binding ≤ 10μM
SCN1A_HUMAN	P35498	Sodium Channel Protein Type I Alpha Subunit, Human	5500	0.37	Binding ≤ 10μM
SCN2A_HUMAN	Q99250	Sodium Channel Protein Type II Alpha Subunit, Human	5500	0.37	Binding ≤ 10μM
SCN3A_HUMAN	Q9NY46	Sodium Channel Protein Type III Alpha Subunit, Human	5500	0.37	Binding ≤ 10μM
SCN8A_HUMAN	Q9UQD0	Sodium Channel Protein Type VIII Alpha Subunit, Human	5500	0.37	Binding ≤ 10μM
ADCY2_HUMAN	Q08462	Adenylate Cyclase Type II, Human	190	0.47	Functional ≤ 10μM
ADCY8_HUMAN	P40145	Adenylate Cyclase Type VIII, Human	190	0.47	Functional ≤ 10μM
ADCY1_HUMAN	Q08828	Brain Adenylate Cyclase 1, Human	190	0.47	Functional ≤ 10μM
HRH2_HUMAN	P25021	Histamine H2 Receptor, Human	3800	0.38	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	5011.87234	0.37	Functional ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	11.7489755	0.56	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)	3.62	10.31	-40.2	1	2	1	8	265.38	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	6.56	-36.76	5	7	1	106	476.454	5	↓ MOL2 SDF SMILES Flexibase

509

Analogs

19702119
21981250

Draw Identity 99% 90% 80% 70%

Popular Name: methylBLAH methylBLAH

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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)	2.71	-0.77	-94.73	2	3	2	21	267.376	0	↓ MOL2 SDF SMILES Flexibase

855

Analogs

34142936
59686917
504

Draw Identity 99% 90% 80% 70%

Popular Name: methylBLAH methylBLAH

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.60	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	3	0.60	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)	3.62	10.31	-40.21	1	2	1	8	265.38	0	↓ MOL2 SDF SMILES Flexibase

858

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BLAHcarboxamide BLAHcarboxamide

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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	-3.59	-11.85	2	4	0	49	293.37	0	↓ MOL2 SDF SMILES Flexibase

38600351

Analogs

38600353

Draw Identity 99% 90% 80% 70%

Popular Name: chloroBLAHamine chloroBLAHamine

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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)	3.69	9.72	-31.34	3	3	1	41	284.77	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	9.77	-6.85	2	3	0	39	283.762	0	↓ MOL2 SDF SMILES Flexibase

38600353

Analogs

38600351

Draw Identity 99% 90% 80% 70%

Popular Name: chloroBLAHamine chloroBLAHamine

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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	9.82	-31.5	3	3	1	43	284.77	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	8.75	-5.38	2	3	0	42	283.762	0	↓ MOL2 SDF SMILES Flexibase

38600356

Analogs

38600360

Draw Identity 99% 90% 80% 70%

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.30	4.23	-15.63	2	5	0	65	297.358	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.30	4.7	-31.25	3	5	1	67	298.366	3	↓ MOL2 SDF SMILES Flexibase

38600360

Analogs

38600356

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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)	1.30	4.32	-15.4	2	5	0	65	297.358	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.30	4.78	-30.39	3	5	1	67	298.366	3	↓ MOL2 SDF SMILES Flexibase

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