ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

Analogs

8101172
8101173
8214788
8220548

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.56	1.66	-6.73	2	4	0	47	326.44	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	4.33	-34.99	3	4	1	48	327.448	1	↓ MOL2 SDF SMILES Flexibase

Analogs

2013499
5459478
27877188

Draw Identity 99% 90% 80% 70%

Popular Name: Allylprodine Allylprodine

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.85	4.02	-40.52	1	3	1	30	288.411	6	↓ MOL2 SDF SMILES Flexibase

Analogs

56
57173
526108
2146111
12358661

Draw Identity 99% 90% 80% 70%

Popular Name: INN) INN)

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.56	0.37	-40.97	2	4	1	50	304.41	5	↓ MOL2 SDF SMILES Flexibase

Analogs

12466871
12466998
16036549
44135881
55

Draw Identity 99% 90% 80% 70%

Popular Name: Hyoscyamine Hyoscyamine

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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

Analogs

4433
11655
11677542
33995813

Draw Identity 99% 90% 80% 70%

Popular Name: dimethylBLAHol dimethylBLAHol

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.38	0.14	-42.51	2	3	1	33	296.39	0	↓ MOL2 SDF SMILES Flexibase

Analogs

135987
135989
135992
548099
548101

Draw Identity 99% 90% 80% 70%

Popular Name: Benzoclidine Benzoclidine

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA7-2-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic	Eukaryotes	2600	0.46	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA7_RAT	Q05941	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat	2600	0.46	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)	2.76	8.72	-36.25	1	3	1	31	232.303	3	↓ MOL2 SDF SMILES Flexibase

162

Analogs

2020010

Draw Identity 99% 90% 80% 70%

Popular Name: Clibucaine Clibucaine

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	5.16	0.34	-32.29	2	3	1	33	316.252	4	↓ MOL2 SDF SMILES Flexibase

172

Analogs

3608436
31541365
31541373

Draw Identity 99% 90% 80% 70%

Popular Name: QB-1 QB-1

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.49	11.11	-35.95	1	1	1	4	264.82	2	↓ MOL2 SDF SMILES Flexibase

181

Analogs

1280591
3941591
5223924
5510156
14709642

Draw Identity 99% 90% 80% 70%

Popular Name: Sinomenine Sinomenine

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	-52.7	2	5	1	60	330.404	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	4.19	-10.93	1	5	0	59	329.396	2	↓ MOL2 SDF SMILES Flexibase

199

Analogs

2041282

Draw Identity 99% 90% 80% 70%

Popular Name: Cycrimine Cycrimine

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.32	-0.29	-38.42	2	2	1	24	288.455	5	↓ MOL2 SDF SMILES Flexibase

210

Analogs

401600
2036996
2036997

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	5.43	9.91	-42.27	2	3	1	35	322.513	3	↓ MOL2 SDF SMILES Flexibase

219

Analogs

220
7998002
7998025

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.29	6.44	-40.52	2	4	1	47	327.448	4	↓ MOL2 SDF SMILES Flexibase

220

Analogs

56607
156021
156023
389626
1317949

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.29	-1.75	-41.23	2	4	1	46	327.448	4	↓ MOL2 SDF SMILES Flexibase

245

Analogs

4213063

Draw Identity 99% 90% 80% 70%

Popular Name: Droxicainide Droxicainide

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.27	-1.14	-32.16	3	4	1	53	277.388	4	↓ MOL2 SDF SMILES Flexibase

250

Analogs

57519
57520
1846199
34003337
34003338

Draw Identity 99% 90% 80% 70%

Popular Name: Eperisone Eperisone

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.06	10.96	-37.35	1	2	1	22	260.401	5	↓ MOL2 SDF SMILES Flexibase

283

Analogs

402890
3875689
3875690
7997682
11680101

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.55	8.13	-34.42	2	4	1	51	292.399	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	6	-5.72	1	4	0	50	291.391	4	↓ MOL2 SDF SMILES Flexibase

284

Analogs

5922708
5925357
5925423

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.60	4	-40.93	1	2	1	28	285.455	6	↓ MOL2 SDF SMILES Flexibase

287

Analogs

2003698

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	0.64	-41.15	1	3	1	24	245.346	2	↓ MOL2 SDF SMILES Flexibase

310

Analogs

269650
978083
4213312
4452428
4594154

Draw Identity 99% 90% 80% 70%

Popular Name: INN INN

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	5700	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_RAT	P23977	Dopamine Transporter, Rat	4200	0.31	Binding ≤ 10μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	5700	0.31	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)	3.34	2.51	-54.94	2	3	1	41	332.37	3	↓ MOL2 SDF SMILES Flexibase

336

Analogs

4213419
34022080
40163004

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.96	9.92	-25.05	1	1	1	4	264.458	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.96	7.34	-1.71	0	1	0	3	263.45	2	↓ MOL2 SDF SMILES Flexibase

347

Analogs

12503197
22056293

Draw Identity 99% 90% 80% 70%

Popular Name: Granisetron Granisetron

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.43	7.38	-39.3	2	5	1	51	313.425	2	↓ MOL2 SDF SMILES Flexibase

367

Analogs

368
56445
12405020
12416692
12503153

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.79	7.57	-37.55	2	4	1	51	276.356	4	↓ MOL2 SDF SMILES Flexibase

368

Analogs

56445
12405020
12416692
12503153
367

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-2.19	9.21	-34.78	1	4	1	47	290.383	4	↓ MOL2 SDF SMILES Flexibase

393

Analogs

402947
3637887
3637889
6096175
6096176

Draw Identity 99% 90% 80% 70%

Popular Name: DNC003653 DNC003653

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	930	0.53	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	217	0.58	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	930	0.53	Binding ≤ 10μM
DRD4-3-E	Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	130	0.60	Binding ≤ 10μM
DRD4-3-E	Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	930	0.53	Binding ≤ 10μM
DRD5-1-E	Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	930	0.53	Binding ≤ 10μM
EBP-1-E	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	2200	0.50	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	32	0.66	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	940	0.53	Binding ≤ 10μM
ERG2-2-F	C-8 Sterol Isomerase (cluster #2 Of 2), Fungal	Fungi	1200	0.52	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	98	0.61	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	930	0.53	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	930	0.53	Binding ≤ 1μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	100	0.61	Binding ≤ 1μM
DRD2_BOVIN	P20288	Dopamine D2 Receptor, Bovin	137	0.60	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	132	0.60	Binding ≤ 1μM
DRD3_RAT	P19020	Dopamine D3 Receptor, Rat	930	0.53	Binding ≤ 1μM
DRD4_RAT	P30729	Dopamine D4 Receptor, Rat	930	0.53	Binding ≤ 1μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	130	0.60	Binding ≤ 1μM
DRD5_RAT	P25115	Dopamine D5 Receptor, Rat	930	0.53	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	430	0.56	Binding ≤ 1μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	76	0.62	Binding ≤ 1μM
EBP_HUMAN	Q15125	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human	2200	0.50	Binding ≤ 10μM
ERG2_YEAST	P32352	C-8 Sterol Isomerase, Yeast	1200	0.52	Binding ≤ 10μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	930	0.53	Binding ≤ 10μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	100	0.61	Binding ≤ 10μM
DRD2_BOVIN	P20288	Dopamine D2 Receptor, Bovin	137	0.60	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	132	0.60	Binding ≤ 10μM
DRD3_RAT	P19020	Dopamine D3 Receptor, Rat	930	0.53	Binding ≤ 10μM
DRD4_RAT	P30729	Dopamine D4 Receptor, Rat	930	0.53	Binding ≤ 10μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	130	0.60	Binding ≤ 10μM
DRD5_RAT	P25115	Dopamine D5 Receptor, Rat	930	0.53	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	430	0.56	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	76	0.62	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)	3.19	6.64	-36.66	2	2	1	25	220.336	3	↓ MOL2 SDF SMILES Flexibase

408

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: USAN) USAN)

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	4	0.53	Binding ≤ 10μM
5HT3B-1-E	Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	4	0.53	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A_RAT	P35563	Serotonin 3a (5-HT3a) Receptor, Rat	3.75	0.54	Binding ≤ 1μM
5HT3B_RAT	Q9JJ16	Serotonin 3b (5-HT3b) Receptor, Rat	3.75	0.54	Binding ≤ 1μM
5HT3A_RAT	P35563	Serotonin 3a (5-HT3a) Receptor, Rat	3.75	0.54	Binding ≤ 10μM
5HT3B_RAT	Q9JJ16	Serotonin 3b (5-HT3b) Receptor, Rat	3.75	0.54	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.59	-0.69	-40.58	3	6	1	71	301.37	1	↓ MOL2 SDF SMILES Flexibase

410

Analogs

967957
1999400
4102216
13446333
27623848

Draw Identity 99% 90% 80% 70%

Popular Name: DNC008750 DNC008750

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	3	0.57	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	3	0.57	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	3.3	0.57	Binding ≤ 1μM
OPRK_CAVPO	P41144	Kappa Opioid Receptor, Guinea Pig	1	0.60	Binding ≤ 1μM
OPRM_CAVPO	P97266	Mu Opioid Receptor, Guinea Pig	3.3	0.57	Binding ≤ 1μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	130	0.46	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	3.3	0.57	Binding ≤ 10μM
OPRK_CAVPO	P41144	Kappa Opioid Receptor, Guinea Pig	1	0.60	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	130	0.46	Binding ≤ 10μM
OPRM_CAVPO	P97266	Mu Opioid Receptor, Guinea Pig	3.3	0.57	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.13	0.27	-35.63	2	3	1	41	286.395	2	↓ MOL2 SDF SMILES Flexibase

449

Analogs

390424
390426
390428
390430
601314

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-1.39	11.7	-35.52	1	4	1	47	340.443	5	↓ MOL2 SDF SMILES Flexibase

455

Analogs

632
1747999
1748000
1748002

Draw Identity 99% 90% 80% 70%

Popular Name: Mepiperphenidol Mepiperphenidol

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.09	2.1	-30.43	1	2	1	20	290.471	6	↓ MOL2 SDF SMILES Flexibase

456

Analogs

6588
154964
897002
1530812
1530814

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.91	7.98	-35.55	2	3	1	34	247.362	2	↓ MOL2 SDF SMILES Flexibase

473

Analogs

13726117
13726124
13726127
13726139
13726142

Draw Identity 99% 90% 80% 70%

Popular Name: LS-132189 LS-132189

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NMD3B-3-E	Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic	Eukaryotes	1190	0.49	Binding ≤ 10μM
NMDE2-1-E	Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic	Eukaryotes	1190	0.49	Binding ≤ 10μM
NMDE3-1-E	Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic	Eukaryotes	1190	0.49	Binding ≤ 10μM
NMDE4-3-E	Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic	Eukaryotes	1190	0.49	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	11	0.66	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	11	0.66	Binding ≤ 1μM
NMD3B_RAT	Q8VHN2	Glutamate [NMDA] Receptor Subunit 3B, Rat	1190	0.49	Binding ≤ 10μM
NMDE2_RAT	Q00960	Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat	1190	0.49	Binding ≤ 10μM
NMDE3_RAT	Q00961	Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat	1190	0.49	Binding ≤ 10μM
NMDE4_RAT	Q62645	Glutamate [NMDA] Receptor Subunit Epsilon 4, Rat	1190	0.49	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	11	0.66	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)	2.92	5.71	-38.38	2	2	1	25	232.347	0	↓ MOL2 SDF SMILES Flexibase

519

Analogs

4213908
11681418
29401107
29401110

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.01	-0.5	-40.72	2	3	1	33	288.411	3	↓ MOL2 SDF SMILES Flexibase

522

Analogs

1999515
5736133
5752294

Draw Identity 99% 90% 80% 70%

Popular Name: adol adol

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.94	0.87	-41.69	2	3	1	41	324.444	4	↓ MOL2 SDF SMILES Flexibase

523

Analogs

2555353
2555354
7996680
13726175
13726178

Draw Identity 99% 90% 80% 70%

Popular Name: SKF-10047 SKF-10047

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NMD3B-3-E	Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic	Eukaryotes	504	0.46	Binding ≤ 10μM
NMDE2-1-E	Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic	Eukaryotes	504	0.46	Binding ≤ 10μM
NMDE3-1-E	Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic	Eukaryotes	504	0.46	Binding ≤ 10μM
NMDE4-3-E	Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic	Eukaryotes	504	0.46	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	6	0.61	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1	0.66	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	4	0.62	Binding ≤ 10μM
Z100491-1-O	Sigma 2 Receptor (cluster #1 Of 2), Other	Other	3200	0.40	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	5012	0.39	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	5.5	0.61	Binding ≤ 1μM
NMD3B_RAT	Q8VHN2	Glutamate [NMDA] Receptor Subunit 3B, Rat	504	0.46	Binding ≤ 1μM
NMDE2_RAT	Q00960	Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat	504	0.46	Binding ≤ 1μM
NMDE3_RAT	Q00961	Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat	504	0.46	Binding ≤ 1μM
NMDE4_RAT	Q62645	Glutamate [NMDA] Receptor Subunit Epsilon 4, Rat	504	0.46	Binding ≤ 1μM
OPRK_MOUSE	P33534	Kappa Opioid Receptor, Mouse	0.3	0.70	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	3.6	0.62	Binding ≤ 1μM
OPRM_MOUSE	P42866	Mu Opioid Receptor, Mouse	0.9	0.67	Binding ≤ 1μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	5.5	0.61	Binding ≤ 10μM
NMD3B_RAT	Q8VHN2	Glutamate [NMDA] Receptor Subunit 3B, Rat	504	0.46	Binding ≤ 10μM
NMDE2_RAT	Q00960	Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat	504	0.46	Binding ≤ 10μM
NMDE3_RAT	Q00961	Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat	504	0.46	Binding ≤ 10μM
NMDE4_RAT	Q62645	Glutamate [NMDA] Receptor Subunit Epsilon 4, Rat	504	0.46	Binding ≤ 10μM
OPRK_MOUSE	P33534	Kappa Opioid Receptor, Mouse	0.3	0.70	Binding ≤ 10μM
OPRM_MOUSE	P42866	Mu Opioid Receptor, Mouse	0.9	0.67	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	3.6	0.62	Binding ≤ 10μM
Z100491	Z100491	Sigma 2 Receptor	3200	0.40	Binding ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	5011.87234	0.39	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)	3.56	6.87	-36.86	2	2	1	25	258.385	2	↓ MOL2 SDF SMILES Flexibase

572

Analogs

3874575
3874576
3874577

Draw Identity 99% 90% 80% 70%

Popular Name: Oxapium iodide Oxapium iodide

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.02	13.47	-34.35	0	3	1	18	344.519	4	↓ MOL2 SDF SMILES Flexibase

581

Analogs

525860
2034193
2040947
2040948
11616653

Draw Identity 99% 90% 80% 70%

Popular Name: BA-253 BA-253

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-2.56	0.12	-33.81	1	5	1	59	332.42	6	↓ MOL2 SDF SMILES Flexibase

583

Analogs

27844230
27844236
27846846
27846853
27846861

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.73	6.64	-57.96	1	4	1	40	300.378	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	4.97	-13.48	0	4	0	39	299.37	1	↓ MOL2 SDF SMILES Flexibase

587

Analogs

1999426

Draw Identity 99% 90% 80% 70%

Popular Name: USAN) USAN)

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.27	-2.48	-39.17	4	5	1	68	350.87	5	↓ MOL2 SDF SMILES Flexibase

594

Analogs

595
155894
155896
155897
394464

Draw Identity 99% 90% 80% 70%

Popular Name: INN INN

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.92	3.62	-38.48	1	3	1	30	290.427	6	↓ MOL2 SDF SMILES Flexibase

595

Analogs

155894
155896
155897
394464
394465

Draw Identity 99% 90% 80% 70%

Popular Name: ium ium

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-0.33	5.38	-35.44	0	3	1	26	304.454	6	↓ MOL2 SDF SMILES Flexibase

596

Analogs

20242
1482087
1699600
2015833

Draw Identity 99% 90% 80% 70%

Popular Name: Pentazocine Pentazocine

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NMD3B-3-E	Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic	Eukaryotes	842	0.40	Binding ≤ 10μM
NMDE2-2-E	Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #2 Of 5), Eukaryotic	Eukaryotes	842	0.40	Binding ≤ 10μM
NMDE3-1-E	Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic	Eukaryotes	842	0.40	Binding ≤ 10μM
NMDE4-3-E	Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic	Eukaryotes	842	0.40	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	49	0.49	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	87	0.47	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	3	0.57	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	75	0.47	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	7	0.54	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	87	0.47	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	9	0.54	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	87	0.47	Binding ≤ 10μM
Z100491-1-O	Sigma 2 Receptor (cluster #1 Of 2), Other	Other	29	0.50	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	180	0.45	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	12.5	0.53	Binding ≤ 1μM
NMD3B_RAT	Q8VHN2	Glutamate [NMDA] Receptor Subunit 3B, Rat	842	0.40	Binding ≤ 1μM
NMDE2_RAT	Q00960	Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat	842	0.40	Binding ≤ 1μM
NMDE3_RAT	Q00961	Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat	842	0.40	Binding ≤ 1μM
NMDE4_RAT	Q62645	Glutamate [NMDA] Receptor Subunit Epsilon 4, Rat	842	0.40	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	75	0.47	Binding ≤ 1μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	12.5	0.53	Binding ≤ 1μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	3.9	0.56	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	12.5	0.53	Binding ≤ 1μM
Z100491	Z100491	Sigma 2 Receptor	29	0.50	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	12.5	0.53	Binding ≤ 1μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	3.77	0.56	Binding ≤ 1μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	3.09	0.57	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	12.5	0.53	Binding ≤ 10μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	180	0.45	Binding ≤ 10μM
NMD3B_RAT	Q8VHN2	Glutamate [NMDA] Receptor Subunit 3B, Rat	842	0.40	Binding ≤ 10μM
NMDE2_RAT	Q00960	Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat	842	0.40	Binding ≤ 10μM
NMDE3_RAT	Q00961	Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat	842	0.40	Binding ≤ 10μM
NMDE4_RAT	Q62645	Glutamate [NMDA] Receptor Subunit Epsilon 4, Rat	842	0.40	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	75	0.47	Binding ≤ 10μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	12.5	0.53	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	3.9	0.56	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	12.5	0.53	Binding ≤ 10μM
Z100491	Z100491	Sigma 2 Receptor	29	0.50	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	3.77	0.56	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	12.5	0.53	Binding ≤ 10μM
SGMR1_CAVPO	Q60492	Sigma-1 Receptor, Guinea Pig	3.09	0.57	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.59	0.88	-38.19	2	2	1	24	286.439	2	↓ MOL2 SDF SMILES Flexibase

599

Analogs

2016061
34595064
34595065
34595066

Draw Identity 99% 90% 80% 70%

Popular Name: dil dil

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.21	3.23	-39.45	1	5	1	49	336.452	8	↓ MOL2 SDF SMILES Flexibase

601

Analogs

2003697

Draw Identity 99% 90% 80% 70%

Popular Name: 31252-S 31252-S

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	6.49	-37.83	2	4	1	51	273.356	4	↓ MOL2 SDF SMILES Flexibase

604

Analogs

2041016

Draw Identity 99% 90% 80% 70%

Popular Name: INN INN

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	2.96	-29.57	1	3	1	24	275.416	5	↓ MOL2 SDF SMILES Flexibase

622

Analogs

4214151

Draw Identity 99% 90% 80% 70%

Popular Name: INN) INN)

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.76	2.16	-30.89	2	3	1	42	338.471	7	↓ MOL2 SDF SMILES Flexibase

626

Analogs

204584
39102423
39102424
39110556
39110558

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.20	7.83	-34.69	1	2	1	22	196.314	2	↓ MOL2 SDF SMILES Flexibase

630

Analogs

5117603
5117619
13099542
29321221
29321225

Draw Identity 99% 90% 80% 70%

Popular Name: Ro-038799 Ro-038799

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.57	8.49	-52.1	2	7	1	88	255.298	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.57	8.96	-97.34	3	7	2	90	256.306	5	↓ MOL2 SDF SMILES Flexibase

631

Analogs

1019594

Draw Identity 99% 90% 80% 70%

Popular Name: PIPEROXAN PIPEROXAN

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	95	0.58	Binding ≤ 10μM
ADA2B-3-E	Alpha-2b Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	95	0.58	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	95	0.58	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	720	0.51	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104304	Z104304	Adrenergic Receptor Alpha-1	720	0.51	Binding ≤ 1μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	140	0.56	Binding ≤ 1μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	140	0.56	Binding ≤ 1μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	140	0.56	Binding ≤ 1μM
Z104304	Z104304	Adrenergic Receptor Alpha-1	720	0.51	Binding ≤ 10μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	140	0.56	Binding ≤ 10μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	140	0.56	Binding ≤ 10μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	140	0.56	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.40	7.75	-36.22	1	3	1	23	234.319	2	↓ MOL2 SDF SMILES Flexibase

632

Analogs

1747999
1748000
1748002
455

Draw Identity 99% 90% 80% 70%

Popular Name: Piperphenidol Piperphenidol

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.70	9.28	-33.13	2	2	1	25	276.444	6	↓ MOL2 SDF SMILES Flexibase

633

Analogs

403682
59773689

Draw Identity 99% 90% 80% 70%

Popular Name: MI MI

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.98	-1.6	-35.96	3	2	1	36	268.38	3	↓ MOL2 SDF SMILES Flexibase

638

Analogs

1996127

Draw Identity 99% 90% 80% 70%

Popular Name: caine caine

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.68	5.81	-39.78	4	4	1	69	249.334	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 10
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 10 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=10&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "10"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations