UCSF

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

Synonyms (0)
Vendors (2)
Annotations (5)
Representations (1)
Notes (0)
Targets (6)
Clustered (3)
Reactome (2)
Rings (0)
Analogs (22)

ZINC29129743

29129743

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since	Heavy atoms	Benign functionality
March 10^th, 2009	18	Yes

Popular Name: 1-[2-(4-chloro-2-methyl-phenoxy)phenyl]-N-methyl-methanamine 1-[2-(4-chloro-2-methyl-phenoxy)…

Find On: PubMed — Wikipedia — Google

SMILES:

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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)	4.26	8.44	-37.82	2	2	1	26	262.76	4	↓ MOL2 SDF SMILES Flexibase

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	22	0.60	Binding ≤ 10μM
SC6A3-3-E	Dopamine Transporter (cluster #3 Of 3), Eukaryotic	Eukaryotes	421	0.50	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	18	0.60	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	421	0.50	Binding ≤ 1μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	22	0.60	Binding ≤ 1μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	18	0.60	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	421	0.50	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	22	0.60	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	18	0.60	Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
Dopamine clearance from the synaptic cleft	Homo sapiens (SC6A3_HUMAN)
Na+/Cl- dependent neurotransmitter transporters	Homo sapiens (SC6A2_HUMAN)

Analogs ( Draw Identity 99% 90% 80% 70% )

Zinc Item 34664239

Zinc Item 34664239

Analogs

34030604

Popular Name: 1-[4-bromo-2-(4-chloro-2,6-dimethyl-phenoxy)phenyl]-N-methyl-methanamine 1-[4-bromo-2-(4-chloro-2,6-dimet…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	5.42	9.74	-42.77	2	2	1	26	355.683	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.42	8.29	-2.77	1	2	0	21	354.675	4	↓ MOL2 SDF SMILES Flexibase

More about ZINC34664239

Zinc Item 34664776

Zinc Item 34664776

Analogs

40867065
34030604

Popular Name: 1-[4-bromo-2-(4-chloro-2-methyl-phenoxy)phenyl]-N-methyl-methanamine 1-[4-bromo-2-(4-chloro-2-methyl-…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	5.04	9.1	-41.01	2	2	1	26	341.656	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.04	7.64	-2.69	1	2	0	21	340.648	4	↓ MOL2 SDF SMILES Flexibase

More about ZINC34664776

Zinc Item 34825508

Zinc Item 34825508

Analogs

34833761
36286624
40392857
40836023
40867065

Popular Name: N-[[2-(4-chloro-3-methyl-phenoxy)phenyl]methyl]ethanamine N-[[2-(4-chloro-3-methyl-phenoxy…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	4.63	9.31	-36.52	2	2	1	26	276.787	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC34825508

Zinc Item 34825528

Zinc Item 34825528

Analogs

34833761
40392857
40836023
29129912

Popular Name: N-[[2-(4-chloro-3-methyl-phenoxy)phenyl]methyl]propan-1-amine N-[[2-(4-chloro-3-methyl-phenoxy…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	5.14	10.06	-37.28	2	2	1	26	290.814	6	↓ MOL2 SDF SMILES Flexibase

More about ZINC34825528

Zinc Item 34833308

Zinc Item 34833308

Analogs

29129743

Popular Name: N-[[2-(4-chloro-2,6-dimethyl-phenoxy)phenyl]methyl]ethanamine N-[[2-(4-chloro-2,6-dimethyl-phe…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	5.01	10.07	-37.4	2	2	1	26	290.814	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC34833308

Zinc Item 34833320

Zinc Item 34833320

Analogs

34833761
40867065
29129743

Popular Name: N-[[2-(4-chloro-2,6-dimethyl-phenoxy)phenyl]methyl]propan-2-amine N-[[2-(4-chloro-2,6-dimethyl-phe…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	5.31	10.52	-36.14	2	2	1	26	304.841	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC34833320

Zinc Item 34833322

Zinc Item 34833322

Analogs

34833761
40867065
29129743

Popular Name: N-[[2-(4-chloro-2,6-dimethyl-phenoxy)phenyl]methyl]propan-1-amine N-[[2-(4-chloro-2,6-dimethyl-phe…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	5.51	10.83	-38.3	2	2	1	26	304.841	6	↓ MOL2 SDF SMILES Flexibase

More about ZINC34833322

Zinc Item 34833324

Zinc Item 34833324

Analogs

34833761
40867065
29129743

Popular Name: 1-[2-(4-chloro-2,6-dimethyl-phenoxy)phenyl]-N-methyl-methanamine 1-[2-(4-chloro-2,6-dimethyl-phen…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	4.63	9.13	-38.32	2	2	1	26	276.787	4	↓ MOL2 SDF SMILES Flexibase

More about ZINC34833324

Zinc Item 34833331

Zinc Item 34833331

Analogs

40867065
29129743

Popular Name: N-[[4-(4-chloro-2,6-dimethyl-phenoxy)phenyl]methyl]ethanamine N-[[4-(4-chloro-2,6-dimethyl-phe…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	5.06	10.03	-40.91	2	2	1	26	290.814	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC34833331

Zinc Item 34833333

Zinc Item 34833333

Analogs

34833761
40392857
40867065
29129743

Popular Name: 1-[4-(4-chloro-2,6-dimethyl-phenoxy)phenyl]-N-methyl-methanamine 1-[4-(4-chloro-2,6-dimethyl-phen…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	4.68	9.11	-41.7	2	2	1	26	276.787	4	↓ MOL2 SDF SMILES Flexibase

More about ZINC34833333

Zinc Item 34833335

Zinc Item 34833335

Analogs

36286613
38001535
40834231
20470335
29129743

Popular Name: N-[[2-chloro-6-(4-chloro-2,6-dimethyl-phenoxy)phenyl]methyl]ethanamine N-[[2-chloro-6-(4-chloro-2,6-dim…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	5.64	10.47	-33.31	2	2	1	26	325.259	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC34833335

Zinc Item 34834198

Zinc Item 34834198

Analogs

40867065
29129743

Popular Name: N-[[2-(4-chloro-2-methyl-phenoxy)phenyl]methyl]ethanamine N-[[2-(4-chloro-2-methyl-phenoxy…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	4.63	9.29	-35.52	2	2	1	26	276.787	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC34834198

Zinc Item 34834201

Zinc Item 34834201

Analogs

36286613
38001535
40834231
20470335
29129743

Popular Name: N-[[2-chloro-6-(4-chloro-2-methyl-phenoxy)phenyl]methyl]propan-1-amine N-[[2-chloro-6-(4-chloro-2-methy…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	5.77	10.49	-33.23	2	2	1	26	325.259	6	↓ MOL2 SDF SMILES Flexibase

More about ZINC34834201

Zinc Item 34834207

Zinc Item 34834207

Analogs

36286613
38001535
40834231
20470335
29129743

Popular Name: N-[[2-chloro-6-(4-chloro-2-methyl-phenoxy)phenyl]methyl]propan-2-amine N-[[2-chloro-6-(4-chloro-2-methy…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	5.56	10.26	-30.72	2	2	1	26	325.259	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC34834207

Zinc Item 34834222

Zinc Item 34834222

Analogs

34030604

Popular Name: N-[[4-bromo-2-(4-chloro-2-methyl-phenoxy)phenyl]methyl]ethanamine N-[[4-bromo-2-(4-chloro-2-methyl…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	5.42	9.91	-39.79	2	2	1	26	355.683	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC34834222

Zinc Item 34834242

Zinc Item 34834242

Analogs

29129743

Popular Name: N-[[2-(4-chloro-2-methyl-phenoxy)phenyl]methyl]propan-2-amine N-[[2-(4-chloro-2-methyl-phenoxy…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	4.93	9.87	-34.01	2	2	1	26	290.814	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC34834242

Zinc Item 34834249

Zinc Item 34834249

Analogs

40867065
29129743

Popular Name: N-[[4-(4-chloro-2-methyl-phenoxy)phenyl]methyl]propan-2-amine N-[[4-(4-chloro-2-methyl-phenoxy…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	4.98	9.94	-41.67	2	2	1	26	290.814	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC34834249

Zinc Item 34834252

Zinc Item 34834252

Analogs

40867065
7262337

Popular Name: N-[[4-(4-chloro-2-methyl-phenoxy)phenyl]methyl]propan-1-amine N-[[4-(4-chloro-2-methyl-phenoxy…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	5.18	10.09	-44.74	2	2	1	26	290.814	6	↓ MOL2 SDF SMILES Flexibase

More about ZINC34834252

Zinc Item 34834255

Zinc Item 34834255

Analogs

40477035
40867065
29129743

Popular Name: N-[[4-(4-chloro-2-methyl-phenoxy)phenyl]methyl]ethanamine N-[[4-(4-chloro-2-methyl-phenoxy…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	4.68	9.34	-43.72	2	2	1	26	276.787	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC34834255

Zinc Item 34834264

Zinc Item 34834264

Analogs

36286613
38001535
40391284
40834231
40867065

Popular Name: N-[[2-chloro-6-(4-chloro-2-methyl-phenoxy)phenyl]methyl]ethanamine N-[[2-chloro-6-(4-chloro-2-methy…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	5.26	9.73	-32.67	2	2	1	26	311.232	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC34834264

Zinc Item 34836583

Zinc Item 34836583

Analogs

40392857
40836023
34833761

Popular Name: N-[[2-(4-chloro-3,5-dimethyl-phenoxy)phenyl]methyl]ethanamine N-[[2-(4-chloro-3,5-dimethyl-phe…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	5.01	9.88	-36.54	2	2	1	26	290.814	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC34836583

Zinc Item 34836615

Zinc Item 34836615

Analogs

38001535
40392857
40836023
40867065
34833761

Popular Name: 1-[2-(4-chloro-3,5-dimethyl-phenoxy)phenyl]-N-methyl-methanamine 1-[2-(4-chloro-3,5-dimethyl-phen…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	4.63	8.95	-37.36	2	2	1	26	276.787	4	↓ MOL2 SDF SMILES Flexibase

More about ZINC34836615

Synonyms (0)
Vendors (2)
Annotations (5)
Representations (1)
Notes (0)
Targets (6)
Clustered (3)
Reactome (2)
Rings (0)
Analogs (22)