ZINC 12

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PARP1_HUMAN	P09874	Poly [ADP-ribose] Polymerase-1, Human	5.8	0.48	Binding ≤ 1μM
PARP1_HUMAN	P09874	Poly [ADP-ribose] Polymerase-1, Human	5.8	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)	2.42	7.89	-53.46	2	5	1	51	321.404	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	8.32	-91.18	3	5	2	53	322.412	3	↓ MOL2 SDF SMILES Flexibase

3820616

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N/A N/A

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HDAC1-1-E	Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	2	0.39	Binding ≤ 10μM
HDAC2-2-E	Histone Deacetylase 2 (cluster #2 Of 4), Eukaryotic	Eukaryotes	3	0.38	Binding ≤ 10μM
HDAC3-1-E	Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3	0.38	Binding ≤ 10μM
HDAC4-1-E	Histone Deacetylase 4 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1050	0.27	Binding ≤ 10μM
HDAC5-1-E	Histone Deacetylase 5 (cluster #1 Of 3), Eukaryotic	Eukaryotes	600	0.28	Binding ≤ 10μM
HDAC6-1-E	Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4	0.38	Binding ≤ 10μM
HDAC7-1-E	Histone Deacetylase 7 (cluster #1 Of 3), Eukaryotic	Eukaryotes	240	0.30	Binding ≤ 10μM
HDAC8-1-E	Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic	Eukaryotes	39	0.33	Binding ≤ 10μM
HDAC9-1-E	Histone Deacetylase 9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	390	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HDAC1_HUMAN	Q13547	Histone Deacetylase 1, Human	2	0.39	Binding ≤ 1μM
HDAC2_HUMAN	Q92769	Histone Deacetylase 2, Human	3	0.38	Binding ≤ 1μM
HDAC3_HUMAN	O15379	Histone Deacetylase 3, Human	3	0.38	Binding ≤ 1μM
HDAC5_HUMAN	Q9UQL6	Histone Deacetylase 5, Human	600	0.28	Binding ≤ 1μM
HDAC6_HUMAN	Q9UBN7	Histone Deacetylase 6, Human	4.2	0.38	Binding ≤ 1μM
HDAC7_HUMAN	Q8WUI4	Histone Deacetylase 7, Human	240	0.30	Binding ≤ 1μM
HDAC8_HUMAN	Q9BY41	Histone Deacetylase 8, Human	39	0.33	Binding ≤ 1μM
HDAC9_HUMAN	Q9UKV0	Histone Deacetylase 9, Human	390	0.29	Binding ≤ 1μM
HDAC1_HUMAN	Q13547	Histone Deacetylase 1, Human	2	0.39	Binding ≤ 10μM
HDAC2_HUMAN	Q92769	Histone Deacetylase 2, Human	3	0.38	Binding ≤ 10μM
HDAC3_HUMAN	O15379	Histone Deacetylase 3, Human	3	0.38	Binding ≤ 10μM
HDAC4_HUMAN	P56524	Histone Deacetylase 4, Human	1050	0.27	Binding ≤ 10μM
HDAC5_HUMAN	Q9UQL6	Histone Deacetylase 5, Human	600	0.28	Binding ≤ 10μM
HDAC6_HUMAN	Q9UBN7	Histone Deacetylase 6, Human	4.2	0.38	Binding ≤ 10μM
HDAC7_HUMAN	Q8WUI4	Histone Deacetylase 7, Human	240	0.30	Binding ≤ 10μM
HDAC8_HUMAN	Q9BY41	Histone Deacetylase 8, Human	39	0.33	Binding ≤ 10μM
HDAC9_HUMAN	Q9UKV0	Histone Deacetylase 9, Human	390	0.29	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)	3.83	-0.73	-49.96	4	7	1	92	422.505	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	-0.17	-87.78	3	7	0	98	421.497	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	-0.17	-87.78	3	7	0	94	421.497	9	↓ MOL2 SDF SMILES Flexibase

1535101

Analogs

3833880
8830650
8830651
11616637
35107904

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HMDH-2-E	HMG-CoA Reductase (cluster #2 Of 2), Eukaryotic	Eukaryotes	4	0.36	Binding ≤ 10μM
HMDH-2-E	HMG-CoA Reductase (cluster #2 Of 2), Eukaryotic	Eukaryotes	9030	0.21	Binding ≤ 10μM
Z102178-1-O	Liver Microsomes (cluster #1 Of 2), Other	Other	4	0.36	Functional ≤ 10μM
Z81135-2-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #2 Of 4), Other	Other	720	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HMDH_RAT	P51639	HMG-CoA Reductase, Rat	2.1	0.37	Binding ≤ 1μM
HMDH_HUMAN	P04035	HMG-CoA Reductase, Human	0.9	0.38	Binding ≤ 1μM
HMDH_HUMAN	P04035	HMG-CoA Reductase, Human	0.9	0.38	Binding ≤ 10μM
HMDH_RAT	P51639	HMG-CoA Reductase, Rat	2.1	0.37	Binding ≤ 10μM
Z81135	Z81135	L6 (Skeletal Muscle Myoblast Cells)	210	0.28	Functional ≤ 10μM
Z102178	Z102178	Liver Microsomes	3.6	0.36	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)	2.11	8.5	-58.63	2	9	-1	144	480.538	10	↓ MOL2 SDF SMILES Flexibase

11616637

Analogs

35107904
39293193
1535101

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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)	2.11	-4.38	-62.73	2	9	-1	144	480.538	10	↓ MOL2 SDF SMILES Flexibase

4217736

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)	2.69	7.67	-48.85	2	9	1	110	498.647	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	6.65	-22.44	1	9	0	109	497.639	10	↓ MOL2 SDF SMILES Flexibase

43201999

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N/A N/A

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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)	2.51	7.61	-53.6	3	5	1	66	333.415	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	6.88	-92.85	7	7	2	113	438.963	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	6.24	-14.79	2	5	0	61	332.407	3	↓ MOL2 SDF SMILES Flexibase

968257

Analogs

43190979

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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	44	0.49	Binding ≤ 10μM
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	44	0.49	Binding ≤ 10μM
5HT1D-1-E	Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	44	0.49	Binding ≤ 10μM
5HT1F-1-E	Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	44	0.49	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	44	0.49	Binding ≤ 10μM
5HT2B-1-E	Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	44	0.49	Binding ≤ 10μM
5HT2C-1-E	Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	44	0.49	Binding ≤ 10μM
5HT4R-1-E	Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	44	0.49	Binding ≤ 10μM
5HT5A-1-E	Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	44	0.49	Binding ≤ 10μM
5HT5B-1-E	Serotonin 5b (5-HT5b) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	44	0.49	Binding ≤ 10μM
5HT6R-1-E	Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	44	0.49	Binding ≤ 10μM
5HT7R-1-E	Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	44	0.49	Binding ≤ 10μM
ACM1-1-E	Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 5), Eukaryotic	Eukaryotes	3000	0.37	Binding ≤ 10μM
ACM2-1-E	Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic	Eukaryotes	3000	0.37	Binding ≤ 10μM
ACM3-4-E	Muscarinic Acetylcholine Receptor M3 (cluster #4 Of 5), Eukaryotic	Eukaryotes	3000	0.37	Binding ≤ 10μM
ACM5-2-E	Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic	Eukaryotes	3000	0.37	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	41	0.49	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	41	0.49	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	41	0.49	Binding ≤ 10μM
ADA2A-3-E	Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	41	0.49	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	41	0.49	Binding ≤ 10μM
ADA2C-3-E	Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	41	0.49	Binding ≤ 10μM
ADCY1-1-E	Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	60	0.48	Binding ≤ 10μM
ADCY2-2-E	Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic	Eukaryotes	60	0.48	Binding ≤ 10μM
ADCY8-1-E	Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic	Eukaryotes	60	0.48	Binding ≤ 10μM
ADRB1-1-E	Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	41	0.49	Binding ≤ 10μM
ADRB2-1-E	Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	41	0.49	Binding ≤ 10μM
ADRB3-1-E	Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	41	0.49	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	89	0.47	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	206	0.45	Binding ≤ 10μM
DRD5-1-E	Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	170	0.45	Binding ≤ 10μM
HRH1-2-E	Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	1	0.60	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	5000	0.35	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	2500	0.37	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	8500	0.34	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.33	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.33	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.33	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.33	Binding ≤ 10μM
HRH2-1-E	Histamine H2 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	660	0.41	Functional ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.33	Functional ≤ 10μM
DRD2-15-E	Dopamine D2 Receptor (cluster #15 Of 24), Eukaryotic	Eukaryotes	196	0.45	Binding ≤ 10μM
Z104303-1-O	Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other	Other	300	0.43	Binding ≤ 10μM
Z50594-6-O	Mus Musculus (cluster #6 Of 9), Other	Other	5400	0.35	Functional ≤ 10μM
Z50597-12-O	Rattus Norvegicus (cluster #12 Of 12), Other	Other	61	0.48	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADCY2_HUMAN	Q08462	Adenylate Cyclase Type II, Human	53	0.49	Binding ≤ 1μM
ADCY8_HUMAN	P40145	Adenylate Cyclase Type VIII, Human	53	0.49	Binding ≤ 1μM
ADA1A_RAT	P43140	Alpha-1a Adrenergic Receptor, Rat	0.1	0.67	Binding ≤ 1μM
ADA1B_RAT	P15823	Alpha-1b Adrenergic Receptor, Rat	41	0.49	Binding ≤ 1μM
ADA1D_RAT	P23944	Alpha-1d Adrenergic Receptor, Rat	41	0.49	Binding ≤ 1μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	41	0.49	Binding ≤ 1μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	41	0.49	Binding ≤ 1μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	41	0.49	Binding ≤ 1μM
ADRB1_RAT	P18090	Beta-1 Adrenergic Receptor, Rat	41	0.49	Binding ≤ 1μM
ADRB2_RAT	P10608	Beta-2 Adrenergic Receptor, Rat	41	0.49	Binding ≤ 1μM
ADRB3_RAT	P26255	Beta-3 Adrenergic Receptor, Rat	41	0.49	Binding ≤ 1μM
ADCY1_HUMAN	Q08828	Brain Adenylate Cyclase 1, Human	53	0.49	Binding ≤ 1μM
DRD1_HUMAN	P21728	Dopamine D1 Receptor, Human	89	0.47	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	196	0.45	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	206	0.45	Binding ≤ 1μM
DRD5_HUMAN	P21918	Dopamine D5 Receptor, Human	170	0.45	Binding ≤ 1μM
HRH1_RAT	P31390	Histamine H1 Receptor, Rat	0.1	0.67	Binding ≤ 1μM
HRH1_HUMAN	P35367	Histamine H1 Receptor, Human	1.12	0.60	Binding ≤ 1μM
Z104303	Z104303	Muscarinic Acetylcholine Receptor	300	0.43	Binding ≤ 1μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	44	0.49	Binding ≤ 1μM
5HT1B_RAT	P28564	Serotonin 1b (5-HT1b) Receptor, Rat	44	0.49	Binding ≤ 1μM
5HT1D_RAT	P28565	Serotonin 1d (5-HT1d) Receptor, Rat	44	0.49	Binding ≤ 1μM
5HT1F_RAT	P30940	Serotonin 1f (5-HT1f) Receptor, Rat	44	0.49	Binding ≤ 1μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	44	0.49	Binding ≤ 1μM
5HT2B_RAT	P30994	Serotonin 2b (5-HT2b) Receptor, Rat	44	0.49	Binding ≤ 1μM
5HT2C_RAT	P08909	Serotonin 2c (5-HT2c) Receptor, Rat	44	0.49	Binding ≤ 1μM
5HT4R_RAT	Q62758	Serotonin 4 (5-HT4) Receptor, Rat	44	0.49	Binding ≤ 1μM
5HT5A_RAT	P35364	Serotonin 5a (5-HT5a) Receptor, Rat	44	0.49	Binding ≤ 1μM
5HT5B_RAT	P35365	Serotonin 5b (5-HT5b) Receptor, Rat	44	0.49	Binding ≤ 1μM
5HT6R_RAT	P31388	Serotonin 6 (5-HT6) Receptor, Rat	44	0.49	Binding ≤ 1μM
5HT7R_RAT	P32305	Serotonin 7 (5-HT7) Receptor, Rat	44	0.49	Binding ≤ 1μM
ADCY2_HUMAN	Q08462	Adenylate Cyclase Type II, Human	53	0.49	Binding ≤ 10μM
ADCY8_HUMAN	P40145	Adenylate Cyclase Type VIII, Human	53	0.49	Binding ≤ 10μM
ADA1A_RAT	P43140	Alpha-1a Adrenergic Receptor, Rat	0.1	0.67	Binding ≤ 10μM
ADA1B_RAT	P15823	Alpha-1b Adrenergic Receptor, Rat	41	0.49	Binding ≤ 10μM
ADA1D_RAT	P23944	Alpha-1d Adrenergic Receptor, Rat	41	0.49	Binding ≤ 10μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	41	0.49	Binding ≤ 10μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	41	0.49	Binding ≤ 10μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	41	0.49	Binding ≤ 10μM
ADRB1_RAT	P18090	Beta-1 Adrenergic Receptor, Rat	41	0.49	Binding ≤ 10μM
ADRB2_RAT	P10608	Beta-2 Adrenergic Receptor, Rat	41	0.49	Binding ≤ 10μM
ADRB3_RAT	P26255	Beta-3 Adrenergic Receptor, Rat	41	0.49	Binding ≤ 10μM
ADCY1_HUMAN	Q08828	Brain Adenylate Cyclase 1, Human	53	0.49	Binding ≤ 10μM
DRD1_HUMAN	P21728	Dopamine D1 Receptor, Human	89	0.47	Binding ≤ 10μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	196	0.45	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	206	0.45	Binding ≤ 10μM
DRD5_HUMAN	P21918	Dopamine D5 Receptor, Human	170	0.45	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	10000	0.33	Binding ≤ 10μM
HRH1_HUMAN	P35367	Histamine H1 Receptor, Human	1.12	0.60	Binding ≤ 10μM
HRH1_RAT	P31390	Histamine H1 Receptor, Rat	0.1	0.67	Binding ≤ 10μM
Z104303	Z104303	Muscarinic Acetylcholine Receptor	300	0.43	Binding ≤ 10μM
ACM1_RAT	P08482	Muscarinic Acetylcholine Receptor M1, Rat	3000	0.37	Binding ≤ 10μM
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	3000	0.37	Binding ≤ 10μM
ACM3_RAT	P08483	Muscarinic Acetylcholine Receptor M3, Rat	3000	0.37	Binding ≤ 10μM
ACM5_RAT	P08911	Muscarinic Acetylcholine Receptor M5, Rat	3000	0.37	Binding ≤ 10μM
Q9WTR4_RAT	Q9WTR4	Norepinephrine Transporter, Rat	2500	0.37	Binding ≤ 10μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	44	0.49	Binding ≤ 10μM
5HT1B_RAT	P28564	Serotonin 1b (5-HT1b) Receptor, Rat	44	0.49	Binding ≤ 10μM
5HT1D_RAT	P28565	Serotonin 1d (5-HT1d) Receptor, Rat	44	0.49	Binding ≤ 10μM
5HT1F_RAT	P30940	Serotonin 1f (5-HT1f) Receptor, Rat	44	0.49	Binding ≤ 10μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	44	0.49	Binding ≤ 10μM
5HT2B_RAT	P30994	Serotonin 2b (5-HT2b) Receptor, Rat	44	0.49	Binding ≤ 10μM
5HT2C_RAT	P08909	Serotonin 2c (5-HT2c) Receptor, Rat	44	0.49	Binding ≤ 10μM
5HT4R_RAT	Q62758	Serotonin 4 (5-HT4) Receptor, Rat	44	0.49	Binding ≤ 10μM
5HT5A_RAT	P35364	Serotonin 5a (5-HT5a) Receptor, Rat	44	0.49	Binding ≤ 10μM
5HT5B_RAT	P35365	Serotonin 5b (5-HT5b) Receptor, Rat	44	0.49	Binding ≤ 10μM
5HT6R_RAT	P31388	Serotonin 6 (5-HT6) Receptor, Rat	44	0.49	Binding ≤ 10μM
5HT7R_RAT	P32305	Serotonin 7 (5-HT7) Receptor, Rat	44	0.49	Binding ≤ 10μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	8500	0.34	Binding ≤ 10μM
SCN1A_HUMAN	P35498	Sodium Channel Protein Type I Alpha Subunit, Human	10000	0.33	Binding ≤ 10μM
SCN2A_HUMAN	Q99250	Sodium Channel Protein Type II Alpha Subunit, Human	10000	0.33	Binding ≤ 10μM
SCN3A_HUMAN	Q9NY46	Sodium Channel Protein Type III Alpha Subunit, Human	10000	0.33	Binding ≤ 10μM
SCN8A_HUMAN	Q9UQD0	Sodium Channel Protein Type VIII Alpha Subunit, Human	10000	0.33	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	10000	0.33	Functional ≤ 10μM
HRH2_HUMAN	P25021	Histamine H2 Receptor, Human	660	0.41	Functional ≤ 10μM
Z50594	Z50594	Mus Musculus	2900	0.37	Functional ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	2000	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)	4.19	12.75	-36.66	1	1	1	4	278.419	3	↓ MOL2 SDF SMILES Flexibase

603195

Analogs

3794622

Draw Identity 99% 90% 80% 70%

Popular Name: Nadifloxacin Nadifloxacin

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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)	-0.49	8.73	-70.79	1	6	-1	86	359.377	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.50	6.08	-32.34	2	6	0	89	360.385	1	↓ MOL2 SDF SMILES Flexibase

3794622

Analogs

603195

Draw Identity 99% 90% 80% 70%

Popular Name: Nadifloxacin Nadifloxacin

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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)	-0.49	8.73	-70.73	1	6	-1	86	359.377	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.50	6.06	-33.01	2	6	0	89	360.385	1	↓ MOL2 SDF SMILES Flexibase

7339

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRL 54443 BRL 54443

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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)	1.99	5.42	-40.52	3	3	1	40	231.319	1	↓ MOL2 SDF SMILES Flexibase

1842633

Analogs

32108748
39298020
39298021

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	2100	0.42	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	4383	0.39	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	4186	0.40	Binding ≤ 10μM
Q63380-1-E	Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.62	Binding ≤ 10μM
Q9WTR4-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	5	0.61	Binding ≤ 10μM
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	5	0.61	Binding ≤ 10μM
SC6A3-3-E	Dopamine Transporter (cluster #3 Of 3), Eukaryotic	Eukaryotes	3100	0.41	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	77	0.52	Binding ≤ 10μM
CP2D6-2-E	Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic	Eukaryotes	2000	0.42	ADME/T ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	1585	0.43	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	4	0.62	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4_RAT	Q9WTR4	Norepinephrine Transporter, Rat	0.7	0.67	Binding ≤ 1μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	2.03	0.64	Binding ≤ 1μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	43	0.54	Binding ≤ 1μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	180	0.50	Binding ≤ 1μM
Q63380_RAT	Q63380	Transporter, Rat	4	0.62	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	1080	0.44	Binding ≤ 10μM
SC6A3_RAT	P23977	Dopamine Transporter, Rat	1400	0.43	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	2100	0.42	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	4383	0.39	Binding ≤ 10μM
OPRK_CAVPO	P41144	Kappa Opioid Receptor, Guinea Pig	4383	0.39	Binding ≤ 10μM
OPRM_MOUSE	P42866	Mu Opioid Receptor, Mouse	4186	0.40	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	4186	0.40	Binding ≤ 10μM
Q9WTR4_RAT	Q9WTR4	Norepinephrine Transporter, Rat	0.7	0.67	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	2.03	0.64	Binding ≤ 10μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	1500	0.43	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	180	0.50	Binding ≤ 10μM
Q63380_RAT	Q63380	Transporter, Rat	4	0.62	Binding ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	1584.89319	0.43	Functional ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	25.1	0.56	Functional ≤ 10μM
CP2D6_HUMAN	P10635	Cytochrome P450 2D6, Human	2000	0.42	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)	4.03	8.89	-40.02	2	2	1	26	256.369	6	↓ MOL2 SDF SMILES Flexibase

1530977

Analogs

6130066
7997897

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EBP-1-E	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1500	0.37	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	880	0.39	Binding ≤ 10μM
ERG2-2-F	C-8 Sterol Isomerase (cluster #2 Of 2), Fungal	Fungi	310	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ERG2_YEAST	P32352	C-8 Sterol Isomerase, Yeast	310	0.41	Binding ≤ 1μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	880	0.39	Binding ≤ 1μM
EBP_HUMAN	Q15125	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human	1500	0.37	Binding ≤ 10μM
ERG2_YEAST	P32352	C-8 Sterol Isomerase, Yeast	310	0.41	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	880	0.39	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)	5.25	13.58	-41.74	1	1	1	4	288.414	5	↓ MOL2 SDF SMILES Flexibase

967189

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Creatinine Creatinine

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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)	-1.15	0.33	-14.7	2	4	0	59	113.12	0	↓ MOL2 SDF SMILES Flexibase

3830316

Analogs

5192442
5192451
1532548

Draw Identity 99% 90% 80% 70%

Popular Name: biotin biotin

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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)	0.76	3.51	-56.36	2	5	-1	81	243.308	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.76	1.53	-16.74	3	5	0	78	244.316	5	↓ MOL2 SDF SMILES Flexibase

Analogs

12466871
12466998
12503096
16036549
44135881

Draw Identity 99% 90% 80% 70%

Popular Name: Hyoscyamine Hyoscyamine

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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)	1.77	-0.01	-37.55	2	4	1	50	290.383	5	↓ MOL2 SDF SMILES Flexibase

12358661

Analogs

12466871
12466998
12503096
16036549
31554738

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)	1.77	7.08	-39.97	2	4	1	51	290.383	5	↓ MOL2 SDF SMILES Flexibase

1618869

Analogs

1730667
1730669
5836947
5836963
32240796

Draw Identity 99% 90% 80% 70%

Popular Name: Fudosteine Fudosteine

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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)	-2.87	-0.19	-33.17	4	4	0	88	179.241	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.87	-0.48	-41.89	3	4	-1	86	178.233	6	↓ MOL2 SDF SMILES Flexibase

3781664

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Pramipexole Pramipexole

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.85	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	38	0.74	Binding ≤ 10μM
DRD4-1-E	Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	3	0.85	Binding ≤ 10μM
DRD4-1-E	Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	9	0.80	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4700	0.53	Functional ≤ 10μM
DRD2-1-E	Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.87	Functional ≤ 10μM
DRD2-1-E	Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4700	0.53	Functional ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.87	Functional ≤ 10μM
DRD4-1-E	Dopamine D4 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4700	0.53	Functional ≤ 10μM
DRD5-1-E	Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4700	0.53	Functional ≤ 10μM
DRD2-22-E	Dopamine D2 Receptor (cluster #22 Of 24), Eukaryotic	Eukaryotes	9	0.80	Binding ≤ 10μM
DRD2-22-E	Dopamine D2 Receptor (cluster #22 Of 24), Eukaryotic	Eukaryotes	280	0.66	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	12	0.79	Binding ≤ 1μM
DRD2_BOVIN	P20288	Dopamine D2 Receptor, Bovin	1.6	0.88	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	21	0.77	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	0.87	0.91	Binding ≤ 1μM
DRD3_RAT	P19020	Dopamine D3 Receptor, Rat	0.78	0.91	Binding ≤ 1μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	130	0.69	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	1900	0.57	Binding ≤ 10μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	12	0.79	Binding ≤ 10μM
DRD2_BOVIN	P20288	Dopamine D2 Receptor, Bovin	1.6	0.88	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	0.87	0.91	Binding ≤ 10μM
DRD3_RAT	P19020	Dopamine D3 Receptor, Rat	0.78	0.91	Binding ≤ 10μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	130	0.69	Binding ≤ 10μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	4700	0.53	Functional ≤ 10μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	12	0.79	Functional ≤ 10μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	5	0.83	Functional ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	1.5	0.88	Functional ≤ 10μM
DRD3_RAT	P19020	Dopamine D3 Receptor, Rat	4700	0.53	Functional ≤ 10μM
DRD4_RAT	P30729	Dopamine D4 Receptor, Rat	4700	0.53	Functional ≤ 10μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	15	0.78	Functional ≤ 10μM
DRD5_RAT	P25115	Dopamine D5 Receptor, Rat	4700	0.53	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)	2.09	3.81	-44.37	4	3	1	56	212.342	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.09	4.24	-88	5	3	2	57	213.35	3	↓ MOL2 SDF SMILES Flexibase

3079340

Analogs

4831675
4831676

Draw Identity 99% 90% 80% 70%

Popular Name: L-Carnitine L-Carnitine

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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)	-4.57	4.42	-54.16	1	4	0	60	161.201	4	↓ MOL2 SDF SMILES Flexibase

160784

Analogs

518912
34363810

Draw Identity 99% 90% 80% 70%

Popular Name: Hordenine Hordenine

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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)	1.67	4.38	-38.98	2	2	1	25	166.244	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	1.91	-3.67	1	2	0	23	165.236	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	5.92	-18.76	5	10	0	153	504.501	5	↓ MOL2 SDF SMILES Flexibase

895459

Analogs

5843989
32189073
44214867
44214870

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)	-1.58	1.17	-42.69	5	5	0	104	220.228	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.58	0.89	-49.26	4	5	-1	102	219.22	3	↓ MOL2 SDF SMILES Flexibase

895330

Analogs

5843989
32189073
44214867
44214870

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)	-1.58	1.2	-34.71	5	5	0	104	220.228	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.58	0.89	-50.08	4	5	-1	102	219.22	3	↓ MOL2 SDF SMILES Flexibase

3860825

Analogs

3881666
3953891
3977785
4398249
4535881

Draw Identity 99% 90% 80% 70%

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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 3), Eukaryotic	Eukaryotes	1622	0.31	Binding ≤ 10μM
5HT2C-1-E	Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	10000	0.27	Binding ≤ 10μM
AA3R-1-E	Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic	Eukaryotes	95	0.38	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	1057	0.32	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	966	0.32	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	289	0.35	Binding ≤ 10μM
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1	0.48	Binding ≤ 10μM
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	49	0.39	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	7	0.44	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	54	0.39	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1	0.48	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	54	0.39	Binding ≤ 10μM
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	45	0.40	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2000	0.31	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2430	0.30	Binding ≤ 10μM
DRD4-3-E	Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	2000	0.31	Binding ≤ 10μM
DRD5-1-E	Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	0.31	Binding ≤ 10μM
ADA2A-2-E	Alpha-2a Adrenergic Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	165	0.37	Functional ≤ 10μM
ADA2B-2-E	Alpha-2b Adrenergic Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	165	0.37	Functional ≤ 10μM
ADA2C-2-E	Alpha-2c Adrenergic Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	165	0.37	Functional ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	8	0.44	ADME/T ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	80	0.38	ADME/T ≤ 10μM
DRD2-4-E	Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic	Eukaryotes	2000	0.31	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	360	0.35	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	3162	0.30	Functional ≤ 10μM
Z50587-5-O	Homo Sapiens (cluster #5 Of 9), Other	Other	1100	0.32	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	505	0.34	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	95	0.38	Binding ≤ 1μM
Z104304	Z104304	Adrenergic Receptor Alpha-1	1000	0.32	Binding ≤ 1μM
ADA1A_BOVIN	P18130	Alpha-1a Adrenergic Receptor, Bovin	200	0.36	Binding ≤ 1μM
ADA1B_HUMAN	P35368	Alpha-1b Adrenergic Receptor, Human	1.1	0.48	Binding ≤ 1μM
ADA1D_HUMAN	P25100	Alpha-1d Adrenergic Receptor, Human	1.6	0.47	Binding ≤ 1μM
ADA1D_RAT	P23944	Alpha-1d Adrenergic Receptor, Rat	52	0.39	Binding ≤ 1μM
ADA2A_MOUSE	Q01338	Alpha-2a Adrenergic Receptor, Mouse	0.6	0.50	Binding ≤ 1μM
ADA2A_PIG	P18871	Alpha-2a Adrenergic Receptor, Pig	4.4	0.45	Binding ≤ 1μM
ADA2A_HUMAN	P08913	Alpha-2a Adrenergic Receptor, Human	0.4	0.51	Binding ≤ 1μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	0.6	0.50	Binding ≤ 1μM
ADA2A_BOVIN	Q28838	Alpha-2a Adrenergic Receptor, Bovin	49	0.39	Binding ≤ 1μM
ADA2B_HUMAN	P18089	Alpha-2b Adrenergic Receptor, Human	0.4	0.51	Binding ≤ 1μM
ADA2B_MOUSE	P30545	Alpha-2b Adrenergic Receptor, Mouse	0.6	0.50	Binding ≤ 1μM
ADA2B_BOVIN	O77700	Alpha-2b Adrenergic Receptor, Bovin	49	0.39	Binding ≤ 1μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	0.6	0.50	Binding ≤ 1μM
ADA2C_MOUSE	Q01337	Alpha-2c Adrenergic Receptor, Mouse	0.6	0.50	Binding ≤ 1μM
ADA2C_HUMAN	P18825	Alpha-2c Adrenergic Receptor, Human	0.4	0.51	Binding ≤ 1μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	0.6	0.50	Binding ≤ 1μM
CAC1C_RAT	P22002	Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat	45	0.40	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	95	0.38	Binding ≤ 10μM
Z104304	Z104304	Adrenergic Receptor Alpha-1	1000	0.32	Binding ≤ 10μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	1057	0.32	Binding ≤ 10μM
ADA1A_BOVIN	P18130	Alpha-1a Adrenergic Receptor, Bovin	200	0.36	Binding ≤ 10μM
ADA1B_HUMAN	P35368	Alpha-1b Adrenergic Receptor, Human	1.1	0.48	Binding ≤ 10μM
ADA1D_HUMAN	P25100	Alpha-1d Adrenergic Receptor, Human	1.6	0.47	Binding ≤ 10μM
ADA1D_RAT	P23944	Alpha-1d Adrenergic Receptor, Rat	52	0.39	Binding ≤ 10μM
ADA2A_PIG	P18871	Alpha-2a Adrenergic Receptor, Pig	4.4	0.45	Binding ≤ 10μM
ADA2A_BOVIN	Q28838	Alpha-2a Adrenergic Receptor, Bovin	49	0.39	Binding ≤ 10μM
ADA2A_MOUSE	Q01338	Alpha-2a Adrenergic Receptor, Mouse	0.6	0.50	Binding ≤ 10μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	0.6	0.50	Binding ≤ 10μM
ADA2A_HUMAN	P08913	Alpha-2a Adrenergic Receptor, Human	0.4	0.51	Binding ≤ 10μM
ADA2B_BOVIN	O77700	Alpha-2b Adrenergic Receptor, Bovin	49	0.39	Binding ≤ 10μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	0.6	0.50	Binding ≤ 10μM
ADA2B_MOUSE	P30545	Alpha-2b Adrenergic Receptor, Mouse	0.6	0.50	Binding ≤ 10μM
ADA2B_HUMAN	P18089	Alpha-2b Adrenergic Receptor, Human	0.4	0.51	Binding ≤ 10μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	0.6	0.50	Binding ≤ 10μM
ADA2C_HUMAN	P18825	Alpha-2c Adrenergic Receptor, Human	0.4	0.51	Binding ≤ 10μM
ADA2C_MOUSE	Q01337	Alpha-2c Adrenergic Receptor, Mouse	0.6	0.50	Binding ≤ 10μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	2000	0.31	Binding ≤ 10μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	1125	0.32	Binding ≤ 10μM
DRD3_RAT	P19020	Dopamine D3 Receptor, Rat	2000	0.31	Binding ≤ 10μM
DRD4_RAT	P30729	Dopamine D4 Receptor, Rat	2000	0.31	Binding ≤ 10μM
DRD5_RAT	P25115	Dopamine D5 Receptor, Rat	2000	0.31	Binding ≤ 10μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	1621.8101	0.31	Binding ≤ 10μM
5HT2C_MOUSE	P34968	Serotonin 2c (5-HT2c) Receptor, Mouse	10000	0.27	Binding ≤ 10μM
CAC1C_RAT	P22002	Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat	45	0.40	Binding ≤ 10μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	165	0.37	Functional ≤ 10μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	165	0.37	Functional ≤ 10μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	165	0.37	Functional ≤ 10μM
Z50587	Z50587	Homo Sapiens	1100	0.32	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	1995.26231	0.31	Functional ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	505	0.34	Functional ≤ 10μM
CP2D6_HUMAN	P10635	Cytochrome P450 2D6, Human	180	0.36	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)	3.22	8.17	-43.2	3	5	1	67	355.458	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	6.05	-10.14	2	5	0	66	354.45	2	↓ MOL2 SDF SMILES Flexibase

57530

Analogs

3651083
3651084
4262569
4262570
5811656

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA1A-3-E	Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	10000	0.28	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	10000	0.28	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	10000	0.28	Binding ≤ 10μM
ADA2A-3-E	Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	10000	0.28	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	10000	0.28	Binding ≤ 10μM
ADA2C-3-E	Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	10000	0.28	Binding ≤ 10μM
ADRB1-1-E	Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.34	Binding ≤ 10μM
ADRB2-1-E	Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.34	Binding ≤ 10μM
ADRB3-1-E	Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADRB1_RAT	P18090	Beta-1 Adrenergic Receptor, Rat	1000	0.34	Binding ≤ 1μM
ADRB2_CANFA	P54833	Beta-2 Adrenergic Receptor, Canine	1000	0.34	Binding ≤ 1μM
ADRB3_RAT	P26255	Beta-3 Adrenergic Receptor, Rat	1000	0.34	Binding ≤ 1μM
ADA1A_RAT	P43140	Alpha-1a Adrenergic Receptor, Rat	10000	0.28	Binding ≤ 10μM
ADA1B_RAT	P15823	Alpha-1b Adrenergic Receptor, Rat	10000	0.28	Binding ≤ 10μM
ADA1D_RAT	P23944	Alpha-1d Adrenergic Receptor, Rat	10000	0.28	Binding ≤ 10μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	10000	0.28	Binding ≤ 10μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	10000	0.28	Binding ≤ 10μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	10000	0.28	Binding ≤ 10μM
ADRB1_RAT	P18090	Beta-1 Adrenergic Receptor, Rat	1000	0.34	Binding ≤ 10μM
ADRB2_CANFA	P54833	Beta-2 Adrenergic Receptor, Canine	1000	0.34	Binding ≤ 10μM
ADRB3_RAT	P26255	Beta-3 Adrenergic Receptor, Rat	1000	0.34	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)	2.75	7.38	-51.89	2	5	1	54	344.431	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	6.21	-11.34	1	5	0	49	343.423	6	↓ MOL2 SDF SMILES Flexibase

57531

Analogs

3651083
3651084
4262569
4262570
5811656

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA1A-3-E	Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	10000	0.28	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	10000	0.28	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	10000	0.28	Binding ≤ 10μM
ADA2A-3-E	Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	10000	0.28	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	10000	0.28	Binding ≤ 10μM
ADA2C-3-E	Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	10000	0.28	Binding ≤ 10μM
ADRB1-1-E	Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.34	Binding ≤ 10μM
ADRB2-1-E	Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.34	Binding ≤ 10μM
ADRB3-1-E	Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADRB1_RAT	P18090	Beta-1 Adrenergic Receptor, Rat	1000	0.34	Binding ≤ 1μM
ADRB2_CANFA	P54833	Beta-2 Adrenergic Receptor, Canine	1000	0.34	Binding ≤ 1μM
ADRB3_RAT	P26255	Beta-3 Adrenergic Receptor, Rat	1000	0.34	Binding ≤ 1μM
ADA1A_RAT	P43140	Alpha-1a Adrenergic Receptor, Rat	10000	0.28	Binding ≤ 10μM
ADA1B_RAT	P15823	Alpha-1b Adrenergic Receptor, Rat	10000	0.28	Binding ≤ 10μM
ADA1D_RAT	P23944	Alpha-1d Adrenergic Receptor, Rat	10000	0.28	Binding ≤ 10μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	10000	0.28	Binding ≤ 10μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	10000	0.28	Binding ≤ 10μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	10000	0.28	Binding ≤ 10μM
ADRB1_RAT	P18090	Beta-1 Adrenergic Receptor, Rat	1000	0.34	Binding ≤ 10μM
ADRB2_CANFA	P54833	Beta-2 Adrenergic Receptor, Canine	1000	0.34	Binding ≤ 10μM
ADRB3_RAT	P26255	Beta-3 Adrenergic Receptor, Rat	1000	0.34	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)	2.75	7.39	-51.14	2	5	1	54	344.431	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	6.11	-10.65	1	5	0	49	343.423	6	↓ MOL2 SDF SMILES Flexibase

733

Analogs

403588

Draw Identity 99% 90% 80% 70%

Popular Name: Synephrine Synephrine

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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)	0.43	-0.78	-43.1	4	3	1	57	168.216	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	-2.29	-5.42	3	3	0	52	167.208	3	↓ MOL2 SDF SMILES Flexibase

403588

Analogs

733

Draw Identity 99% 90% 80% 70%

Popular Name: Synephrine Synephrine

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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)	0.43	-0.72	-42.44	4	3	1	57	168.216	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	-2.17	-5.01	3	3	0	52	167.208	3	↓ MOL2 SDF SMILES Flexibase

1280591

Analogs

5223924
5510156
181

Draw Identity 99% 90% 80% 70%

Popular Name: Sinomenine Sinomenine

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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	6.37	-62.26	2	5	1	60	330.404	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	4.14	-13.78	1	5	0	59	329.396	2	↓ MOL2 SDF SMILES Flexibase

9214237

Analogs

5273809
8681449
3860720

Draw Identity 99% 90% 80% 70%

Popular Name: Shikimic acid Shikimic acid

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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)	-1.57	-6.88	-52.19	3	5	-1	100	173.144	1	↓ MOL2 SDF SMILES Flexibase

8681449

Analogs

9214237
5273809
3860720

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)	-1.57	-3.89	-46.33	3	5	-1	101	173.144	1	↓ MOL2 SDF SMILES Flexibase

3870235

Analogs

5273809
8681449
9214237

Draw Identity 99% 90% 80% 70%

Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

Popular Name:

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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)	-1.57	-7.38	-48.13	3	5	-1	100	173.144	1	↓ MOL2 SDF SMILES Flexibase

3860720

Analogs

5273809
8681449
9214237

Draw Identity 99% 90% 80% 70%

Popular Name: Shikimic acid Shikimic acid

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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)	-1.57	-3.21	-47.57	3	5	-1	101	173.144	1	↓ MOL2 SDF SMILES Flexibase

3809490

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Taurine Taurine

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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)	-3.80	-4.36	-57.03	3	4	0	85	125.149	2	↓ MOL2 SDF SMILES Flexibase

3786192

Analogs

4475353
12503133
31356637

Draw Identity 99% 90% 80% 70%

Popular Name: Sulindac Sulindac

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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)	2.15	10.74	-59.16	0	3	-1	57	355.41	4	↓ MOL2 SDF SMILES Flexibase

4475353

Analogs

12503133
31356637
3786192

Draw Identity 99% 90% 80% 70%

Popular Name: Sulindac Sulindac

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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)	2.15	10.74	-65.87	0	3	-1	57	355.41	4	↓ MOL2 SDF SMILES Flexibase

57464

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Pyrimethamine Pyrimethamine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-1-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	80	0.58	Binding ≤ 10μM
DYR-1-E	Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic	Eukaryotes	2300	0.46	Binding ≤ 10μM
DRTS-1-E	Dihydrofolate Reductase (cluster #1 Of 1), Eukaryotic	Eukaryotes	80	0.58	Functional ≤ 10μM
DYR-1-F	Dihydrofolate Reductase (cluster #1 Of 1), Fungal	Fungi	10	0.66	Binding ≤ 10μM
Z50339-1-O	Pneumocystis Carinii (cluster #1 Of 2), Other	Other	0	0.00	Functional ≤ 10μM
Z50418-5-O	Trypanosoma Brucei (cluster #5 Of 6), Other	Other	7000	0.42	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	80	0.58	Functional ≤ 10μM
Z50426-1-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other	Other	9900	0.41	Functional ≤ 10μM
Z50472-1-O	Toxoplasma Gondii (cluster #1 Of 4), Other	Other	700	0.51	Functional ≤ 10μM
Z80186-3-O	K562 (Erythroleukemia Cells) (cluster #3 Of 3), Other	Other	5000	0.44	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS_TOXGO	Q07422	Dihydrofolate Reductase, Toxgo	390	0.53	Binding ≤ 1μM
DYR_PNECA	P16184	Dihydrofolate Reductase, Pneca	9.7	0.66	Binding ≤ 1μM
DRTS_PLAFK	P13922	Dihydrofolate Reductase, Plafk	0.19	0.80	Binding ≤ 1μM
DYR_HUMAN	P00374	Dihydrofolate Reductase, Human	1.2	0.73	Binding ≤ 1μM
DYR_HUMAN	P00374	Dihydrofolate Reductase, Human	1.2	0.73	Binding ≤ 10μM
DYR_RAT	Q920D2	Dihydrofolate Reductase, Rat	1500	0.48	Binding ≤ 10μM
DRTS_TOXGO	Q07422	Dihydrofolate Reductase, Toxgo	390	0.53	Binding ≤ 10μM
DYR_PNECA	P16184	Dihydrofolate Reductase, Pneca	2800	0.46	Binding ≤ 10μM
DRTS_PLAFK	P13922	Dihydrofolate Reductase, Plafk	0.19	0.80	Binding ≤ 10μM
DRTS_PLAFK	P13922	Dihydrofolate Reductase, Plafk	80	0.58	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	1.2	0.73	Functional ≤ 10μM
Z50426	Z50426	Plasmodium Falciparum (isolate K1 / Thailand)	9900	0.41	Functional ≤ 10μM
Z50339	Z50339	Pneumocystis Carinii	0.1	0.82	Functional ≤ 10μM
Z50472	Z50472	Toxoplasma Gondii	0.1	0.82	Functional ≤ 10μM
Z50418	Z50418	Trypanosoma Brucei	7000	0.42	Functional ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	5000	0.44	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)	2.84	6.53	-28.58	5	4	1	79	249.725	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	6.08	-5.33	4	4	0	78	248.717	2	↓ MOL2 SDF SMILES Flexibase

3817234

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Maraviroc Maraviroc

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CCR5-1-E	C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic	Eukaryotes	14	0.30	Binding ≤ 10μM
CCR5-1-E	C-C Chemokine Receptor Type 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	8	0.31	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CCR5_HUMAN	P51681	C-C Chemokine Receptor Type 5, Human	0.2	0.37	Binding ≤ 1μM
CCR5_HUMAN	P51681	C-C Chemokine Receptor Type 5, Human	0.2	0.37	Binding ≤ 10μM
CCR5_HUMAN	P51681	C-C Chemokine Receptor Type 5, Human	0.2	0.37	Functional ≤ 10μM
Z50607	Z50607	Human Immunodeficiency Virus 1	0.3	0.36	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)	3.50	16.04	-72.01	2	6	1	64	514.685	8	↓ MOL2 SDF SMILES Flexibase

13682481

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: elvitegravir elvitegravir

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q7ZJM1-1-V	Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral	Viruses	7	0.37	Binding ≤ 10μM
Z50607-3-O	Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other	Other	900	0.27	Functional ≤ 10μM
Z50677-1-O	Human Immunodeficiency Virus (cluster #1 Of 3), Other	Other	1	0.41	Functional ≤ 10μM
Z80295-2-O	MT4 (Lymphocytes) (cluster #2 Of 8), Other	Other	1	0.41	Functional ≤ 10μM
Z80295-1-O	MT4 (Lymphocytes) (cluster #1 Of 1), Other	Other	2120	0.26	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q7ZJM1_9HIV1	Q7ZJM1	Human Immunodeficiency Virus Type 1 Integrase, 9hiv1	7.2	0.37	Binding ≤ 1μM
Q7ZJM1_9HIV1	Q7ZJM1	Human Immunodeficiency Virus Type 1 Integrase, 9hiv1	7.2	0.37	Binding ≤ 10μM
Z50677	Z50677	Human Immunodeficiency Virus	1	0.41	Functional ≤ 10μM
Z50607	Z50607	Human Immunodeficiency Virus 1	0.21	0.44	Functional ≤ 10μM
Z80295	Z80295	MT4 (Lymphocytes)	0.9	0.41	Functional ≤ 10μM
Z80295	Z80295	MT4 (Lymphocytes)	2120	0.26	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)	3.59	10.77	-65.17	1	6	-1	92	446.882	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	11.38	-50.45	3	7	1	74	352.466	4	↓ MOL2 SDF SMILES Flexibase

895132

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Butyric acid Butyric acid

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HDAC3-3-E	Histone Deacetylase 3 (cluster #3 Of 3), Eukaryotic	Eukaryotes	9000	1.18	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HDAC3_HUMAN	O15379	Histone Deacetylase 3, Human	9000	1.18	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)	1.00	3.61	-43.26	0	2	-1	40	87.098	2	↓ MOL2 SDF SMILES Flexibase

34676245

Analogs

34676244

Draw Identity 99% 90% 80% 70%

Popular Name: D-Cycloserine D-Cycloserine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NMDZ1-4-E	Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #4 Of 6), Eukaryotic	Eukaryotes	7370	1.03	Binding ≤ 10μM
Z104302-3-O	Glutamate NMDA Receptor (cluster #3 Of 7), Other	Other	2300	1.13	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NMDZ1_RAT	P35439	Glutamate (NMDA) Receptor Subunit Zeta 1, Rat	7370	1.03	Binding ≤ 10μM
Z104302	Z104302	Glutamate NMDA Receptor	2300	1.13	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)	DL
Ref Reference (pH 7)	-1.71	-5.16	-42.02	3	4	0	72	102.093	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-1.71	-6.26	-6.38	3	4	0	68	102.093	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.71	-5.45	-42.88	2	4	-1	71	101.085	↓ MOL2 SDF SMILES Flexibase

13125932

Analogs

525860
1088597
2034193

Draw Identity 99% 90% 80% 70%

Popular Name: Methscopolamine Methscopolamine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM1-4-E	Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic	Eukaryotes	2	0.53	Binding ≤ 10μM
ACM2-3-E	Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic	Eukaryotes	4	0.51	Binding ≤ 10μM
ACM3-1-E	Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic	Eukaryotes	1	0.55	Binding ≤ 10μM
ACM4-1-E	Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic	Eukaryotes	2	0.53	Binding ≤ 10μM
ACM5-2-E	Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic	Eukaryotes	2	0.53	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	0.323593657	0.58	Binding ≤ 1μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	0.177827941	0.59	Binding ≤ 1μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	0.134896288	0.60	Binding ≤ 1μM
ACM4_HUMAN	P08173	Muscarinic Acetylcholine Receptor M4, Human	0.141253754	0.60	Binding ≤ 1μM
ACM5_HUMAN	P08912	Muscarinic Acetylcholine Receptor M5, Human	0.208929613	0.59	Binding ≤ 1μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	0.323593657	0.58	Binding ≤ 10μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	0.177827941	0.59	Binding ≤ 10μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	0.134896288	0.60	Binding ≤ 10μM
ACM4_HUMAN	P08173	Muscarinic Acetylcholine Receptor M4, Human	0.141253754	0.60	Binding ≤ 10μM
ACM5_HUMAN	P08912	Muscarinic Acetylcholine Receptor M5, Human	0.208929613	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)	-2.93	7.41	-35.57	1	5	1	59	318.393	5	↓ MOL2 SDF SMILES Flexibase

34893072

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N/A N/A

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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)	1.72	7.59	-35	3	7	1	80	395.483	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	7.1	-11.67	2	7	0	79	394.475	5	↓ MOL2 SDF SMILES Flexibase

1530689

Analogs

1530690
1849472
8602413
13319948
44699472

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EBP-1-E	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.42	Binding ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic	Eukaryotes	8	0.40	Binding ≤ 10μM
ESR2-1-E	Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic	Eukaryotes	3900	0.27	Binding ≤ 10μM
KCNH2-2-E	HERG (cluster #2 Of 5), Eukaryotic	Eukaryotes	1585	0.29	Binding ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	100	0.35	Binding ≤ 10μM
O77823-1-E	Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic	Eukaryotes	6800	0.26	Binding ≤ 10μM
PDE1A-1-E	Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	6800	0.26	Binding ≤ 10μM
PDE1B-1-E	Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	6750	0.26	Binding ≤ 10μM
PDE1C-1-E	Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic	Eukaryotes	6800	0.26	Binding ≤ 10μM
Q8AWE3-1-E	Serine-threonine Protein Phosphatase 2A Regulatory Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	3400	0.27	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	35	0.37	Binding ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	904	0.30	Functional ≤ 10μM
ESR2-1-E	Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	904	0.30	Functional ≤ 10μM
CP2B6-2-E	Cytochrome P450 2B6 (cluster #2 Of 4), Eukaryotic	Eukaryotes	900	0.30	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	200	0.33	ADME/T ≤ 10μM
ERG2-2-F	C-8 Sterol Isomerase (cluster #2 Of 2), Fungal	Fungi	1500	0.29	Binding ≤ 10μM
Z100267-1-O	Anti-estrogen Binding Site (AEBS) (cluster #1 Of 1), Other	Other	12	0.40	Binding ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	7943	0.26	Functional ≤ 10μM
Z80132-2-O	EL4 (Thymoma Cells) (cluster #2 Of 2), Other	Other	535	0.31	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	904	0.30	Functional ≤ 10μM
Z80227-1-O	MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	2000	0.28	Functional ≤ 10μM
Z80231-2-O	MCF7S (Breast Carcinoma Cells) (cluster #2 Of 2), Other	Other	7200	0.26	Functional ≤ 10μM
Z80296-1-O	MVLN (cluster #1 Of 1), Other	Other	300	0.33	Functional ≤ 10μM
Z80712-2-O	T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other	Other	1000	0.30	Functional ≤ 10μM
Z81068-1-O	Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other	Other	420	0.32	Functional ≤ 10μM
Z81245-1-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	50	0.37	Functional ≤ 10μM
Z81252-1-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other	Other	9860	0.25	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	10000	0.25	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EBP_HUMAN	Q15125	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human	5	0.42	Binding ≤ 1μM
Z100267	Z100267	Anti-estrogen Binding Site (AEBS)	1	0.45	Binding ≤ 1μM
ESR1_HUMAN	P03372	Estrogen Receptor Alpha, Human	100	0.35	Binding ≤ 1μM
ESR2_HUMAN	Q92731	Estrogen Receptor Beta, Human	11.9	0.40	Binding ≤ 1μM
MDR1_HUMAN	P08183	P-glycoprotein 1, Human	100	0.35	Binding ≤ 1μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	35	0.37	Binding ≤ 1μM
EBP_HUMAN	Q15125	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human	5	0.42	Binding ≤ 10μM
Z100267	Z100267	Anti-estrogen Binding Site (AEBS)	1	0.45	Binding ≤ 10μM
ERG2_YEAST	P32352	C-8 Sterol Isomerase, Yeast	1500	0.29	Binding ≤ 10μM
ESR1_HUMAN	P03372	Estrogen Receptor Alpha, Human	100	0.35	Binding ≤ 10μM
ESR2_HUMAN	Q92731	Estrogen Receptor Beta, Human	11.9	0.40	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	1584.89319	0.29	Binding ≤ 10μM
MDR1_HUMAN	P08183	P-glycoprotein 1, Human	100	0.35	Binding ≤ 10μM
PDE1A_HUMAN	P54750	Phosphodiesterase 1A, Human	6750	0.26	Binding ≤ 10μM
PDE1B_RAT	Q01066	Phosphodiesterase 1B, Rat	6750	0.26	Binding ≤ 10μM
PDE1B_HUMAN	Q01064	Phosphodiesterase 1B, Human	6750	0.26	Binding ≤ 10μM
PDE1C_HUMAN	Q14123	Phosphodiesterase 1C, Human	6750	0.26	Binding ≤ 10μM
O77823_PIG	O77823	Phosphodiesterase 4A, Pig	6800	0.26	Binding ≤ 10μM
Q8AWE3_CHICK	Q8AWE3	Serine-threonine Protein Phosphatase 2A Regulatory Subunit, Chick	3400	0.27	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	35	0.37	Binding ≤ 10μM
Z80132	Z80132	EL4 (Thymoma Cells)	535	0.31	Functional ≤ 10μM
ESR1_HUMAN	P03372	Estrogen Receptor Alpha, Human	2540	0.28	Functional ≤ 10μM
ESR2_HUMAN	Q92731	Estrogen Receptor Beta, Human	1660	0.29	Functional ≤ 10μM
Z81068	Z81068	Ishikawa (Uterine Carcinoma Cells)	170	0.34	Functional ≤ 10μM
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	0.11	0.50	Functional ≤ 10μM
Z80227	Z80227	MCF7-ADR (Breast Carcinoma Cells)	2000	0.28	Functional ≤ 10μM
Z80231	Z80231	MCF7S (Breast Carcinoma Cells)	7200	0.26	Functional ≤ 10μM
Z81252	Z81252	MDA-MB-231 (Breast Adenocarcinoma Cells)	10000	0.25	Functional ≤ 10μM
Z81245	Z81245	MDA-MB-435 (Breast Carcinoma Cells)	50	0.37	Functional ≤ 10μM
Z80296	Z80296	MVLN	300	0.33	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	7943.28235	0.25	Functional ≤ 10μM
Z80712	Z80712	T47D (Breast Carcinoma Cells)	1000	0.30	Functional ≤ 10μM
CP2B6_HUMAN	P20813	Cytochrome P450 2B6, Human	900	0.30	ADME/T ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	200	0.33	ADME/T ≤ 10μM
Z80936	Z80936	HEK293 (Embryonic Kidney Fibroblasts)	10000	0.25	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)	6.06	15.81	-35.9	1	2	1	14	372.532	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.06	13.36	-4.97	0	2	0	12	371.524	8	↓ MOL2 SDF SMILES Flexibase

1533102

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Nicorandil Nicorandil

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50590-1-O	Sus Scrofa (cluster #1 Of 1), Other	Other	3200	0.51	Functional ≤ 10μM
Z50592-3-O	Oryctolagus Cuniculus (cluster #3 Of 8), Other	Other	1100	0.56	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50592	Z50592	Oryctolagus Cuniculus	1100	0.56	Functional ≤ 10μM
Z50590	Z50590	Sus Scrofa	3200	0.51	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)	0.52	3.37	-9.16	1	7	0	97	211.177	5	↓ MOL2 SDF SMILES Flexibase

607971

Analogs

643055
896740
3872945
3944782
596881

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC-1-B	Beta-lactamase (cluster #1 Of 6), Bacterial	Bacteria	5	0.46	Binding ≤ 10μM
CP51-1-B	Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial	Bacteria	200	0.38	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	243	0.37	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	400	0.36	Binding ≤ 10μM
CP51A-1-E	Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic	Eukaryotes	200	0.38	Binding ≤ 10μM
GRM6-2-E	Metabotropic Glutamate Receptor 6 (cluster #2 Of 2), Eukaryotic	Eukaryotes	6500	0.29	Functional ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3500	0.31	Functional ≤ 10μM
MDR3-1-E	P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7800	0.29	Functional ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	0.29	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	851	0.34	ADME/T ≤ 10μM
Z102121-2-O	Trichophyton Mentagrophytes (cluster #2 Of 3), Other	Other	400	0.36	Functional ≤ 10μM
Z50038-1-O	Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other	Other	2	0.49	Functional ≤ 10μM
Z50046-1-O	Trichophyton Quinckeanum (cluster #1 Of 2), Other	Other	790	0.34	Functional ≤ 10μM
Z50408-1-O	Issatchenkia Orientalis (cluster #1 Of 2), Other	Other	1400	0.33	Functional ≤ 10μM
Z50409-1-O	Kluyveromyces Marxianus (cluster #1 Of 2), Other	Other	30	0.42	Functional ≤ 10μM
Z50416-1-O	Aspergillus Fumigatus (cluster #1 Of 3), Other	Other	1900	0.32	Functional ≤ 10μM
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	300	0.37	Functional ≤ 10μM
Z50443-1-O	Candida Glabrata (cluster #1 Of 1), Other	Other	120	0.39	Functional ≤ 10μM
Z50452-1-O	Trichophyton Rubrum (cluster #1 Of 2), Other	Other	330	0.36	Functional ≤ 10μM
Z50459-2-O	Leishmania Donovani (cluster #2 Of 8), Other	Other	6000	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC_ECOLI	P00811	Beta-lactamase, Ecoli	2	0.49	Binding ≤ 1μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	243	0.37	Binding ≤ 1μM
CP19A_RAT	P22443	Cytochrome P450 19A1, Rat	400	0.36	Binding ≤ 1μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	600	0.35	Binding ≤ 1μM
CP51A_HUMAN	Q16850	Cytochrome P450 51, Human	200	0.38	Binding ≤ 1μM
CP51_MYCTU	P0A512	Lanosterol 14-alpha Demethylase, Myctu	200	0.38	Binding ≤ 1μM
AMPC_ECOLI	P00811	Beta-lactamase, Ecoli	2	0.49	Binding ≤ 10μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	243	0.37	Binding ≤ 10μM
CP19A_RAT	P22443	Cytochrome P450 19A1, Rat	400	0.36	Binding ≤ 10μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	600	0.35	Binding ≤ 10μM
CP51A_HUMAN	Q16850	Cytochrome P450 51, Human	200	0.38	Binding ≤ 10μM
CP51_MYCTU	P0A512	Lanosterol 14-alpha Demethylase, Myctu	200	0.38	Binding ≤ 10μM
Z50416	Z50416	Aspergillus Fumigatus	1900	0.32	Functional ≤ 10μM
Z50442	Z50442	Candida Albicans	2500	0.31	Functional ≤ 10μM
Z50443	Z50443	Candida Glabrata	120	0.39	Functional ≤ 10μM
Z50408	Z50408	Issatchenkia Orientalis	1400	0.33	Functional ≤ 10μM
Z50409	Z50409	Kluyveromyces Marxianus	30	0.42	Functional ≤ 10μM
Z50459	Z50459	Leishmania Donovani	6000	0.29	Functional ≤ 10μM
GRM6_HUMAN	O15303	Metabotropic Glutamate Receptor 6, Human	6500	0.29	Functional ≤ 10μM
MDR1_HUMAN	P08183	P-glycoprotein 1, Human	2000	0.32	Functional ≤ 10μM
MDR1_MOUSE	P06795	P-glycoprotein 1, Mouse	2000	0.32	Functional ≤ 10μM
MDR3_MOUSE	P21447	P-glycoprotein 3, Mouse	7800	0.29	Functional ≤ 10μM
Z50038	Z50038	Plasmodium Yoelii Yoelii	2.03	0.49	Functional ≤ 10μM
Z102121	Z102121	Trichophyton Mentagrophytes	400	0.36	Functional ≤ 10μM
Z50046	Z50046	Trichophyton Quinckeanum	790	0.34	Functional ≤ 10μM
Z50452	Z50452	Trichophyton Rubrum	140	0.38	Functional ≤ 10μM
CP2C9_HUMAN	P11712	Cytochrome P450 2C9, Human	6000	0.29	ADME/T ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	180	0.38	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)	5.72	14.15	-35.65	1	3	1	28	417.143	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.72	13.63	-6.4	0	3	0	27	416.135	6	↓ MOL2 SDF SMILES Flexibase

896740

Analogs

3944782
596881

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC-1-B	Beta-lactamase (cluster #1 Of 6), Bacterial	Bacteria	5	0.46	Binding ≤ 10μM
CP51-1-B	Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial	Bacteria	200	0.38	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	243	0.37	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	400	0.36	Binding ≤ 10μM
CP51A-1-E	Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic	Eukaryotes	200	0.38	Binding ≤ 10μM
GRM6-2-E	Metabotropic Glutamate Receptor 6 (cluster #2 Of 2), Eukaryotic	Eukaryotes	6500	0.29	Functional ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3500	0.31	Functional ≤ 10μM
MDR3-1-E	P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7800	0.29	Functional ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	0.29	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	851	0.34	ADME/T ≤ 10μM
Z102121-2-O	Trichophyton Mentagrophytes (cluster #2 Of 3), Other	Other	400	0.36	Functional ≤ 10μM
Z50038-1-O	Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other	Other	2	0.49	Functional ≤ 10μM
Z50046-1-O	Trichophyton Quinckeanum (cluster #1 Of 2), Other	Other	790	0.34	Functional ≤ 10μM
Z50408-1-O	Issatchenkia Orientalis (cluster #1 Of 2), Other	Other	1400	0.33	Functional ≤ 10μM
Z50409-1-O	Kluyveromyces Marxianus (cluster #1 Of 2), Other	Other	30	0.42	Functional ≤ 10μM
Z50416-1-O	Aspergillus Fumigatus (cluster #1 Of 3), Other	Other	1900	0.32	Functional ≤ 10μM
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	300	0.37	Functional ≤ 10μM
Z50443-1-O	Candida Glabrata (cluster #1 Of 1), Other	Other	120	0.39	Functional ≤ 10μM
Z50452-1-O	Trichophyton Rubrum (cluster #1 Of 2), Other	Other	330	0.36	Functional ≤ 10μM
Z50459-2-O	Leishmania Donovani (cluster #2 Of 8), Other	Other	6000	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC_ECOLI	P00811	Beta-lactamase, Ecoli	2	0.49	Binding ≤ 1μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	243	0.37	Binding ≤ 1μM
CP19A_RAT	P22443	Cytochrome P450 19A1, Rat	400	0.36	Binding ≤ 1μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	600	0.35	Binding ≤ 1μM
CP51A_HUMAN	Q16850	Cytochrome P450 51, Human	200	0.38	Binding ≤ 1μM
CP51_MYCTU	P0A512	Lanosterol 14-alpha Demethylase, Myctu	200	0.38	Binding ≤ 1μM
AMPC_ECOLI	P00811	Beta-lactamase, Ecoli	2	0.49	Binding ≤ 10μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	243	0.37	Binding ≤ 10μM
CP19A_RAT	P22443	Cytochrome P450 19A1, Rat	400	0.36	Binding ≤ 10μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	600	0.35	Binding ≤ 10μM
CP51A_HUMAN	Q16850	Cytochrome P450 51, Human	200	0.38	Binding ≤ 10μM
CP51_MYCTU	P0A512	Lanosterol 14-alpha Demethylase, Myctu	200	0.38	Binding ≤ 10μM
Z50416	Z50416	Aspergillus Fumigatus	1900	0.32	Functional ≤ 10μM
Z50442	Z50442	Candida Albicans	2500	0.31	Functional ≤ 10μM
Z50443	Z50443	Candida Glabrata	120	0.39	Functional ≤ 10μM
Z50408	Z50408	Issatchenkia Orientalis	1400	0.33	Functional ≤ 10μM
Z50409	Z50409	Kluyveromyces Marxianus	30	0.42	Functional ≤ 10μM
Z50459	Z50459	Leishmania Donovani	6000	0.29	Functional ≤ 10μM
GRM6_HUMAN	O15303	Metabotropic Glutamate Receptor 6, Human	6500	0.29	Functional ≤ 10μM
MDR1_HUMAN	P08183	P-glycoprotein 1, Human	2000	0.32	Functional ≤ 10μM
MDR1_MOUSE	P06795	P-glycoprotein 1, Mouse	2000	0.32	Functional ≤ 10μM
MDR3_MOUSE	P21447	P-glycoprotein 3, Mouse	7800	0.29	Functional ≤ 10μM
Z50038	Z50038	Plasmodium Yoelii Yoelii	2.03	0.49	Functional ≤ 10μM
Z102121	Z102121	Trichophyton Mentagrophytes	400	0.36	Functional ≤ 10μM
Z50046	Z50046	Trichophyton Quinckeanum	790	0.34	Functional ≤ 10μM
Z50452	Z50452	Trichophyton Rubrum	140	0.38	Functional ≤ 10μM
CP2C9_HUMAN	P11712	Cytochrome P450 2C9, Human	6000	0.29	ADME/T ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	180	0.38	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)	5.72	13.6	-35.01	1	3	1	28	417.143	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.72	13.09	-6.46	0	3	0	27	416.135	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = selleck
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  WHERE c.free = 1 AND c.short_name LIKE 'selleck' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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