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Quick Search ZINC ID or SMILES

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

ZINC13743891

13743891

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since	Heavy atoms	Benign functionality
June 24^th, 2008	27	Yes

Popular Name: 4-[(5S)-8-chloro-7-methoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethyl-butan-1-amine 4-[(5S)-8-chloro-7-methoxy-5-phe…

Find On: PubMed — Wikipedia — Google

SMILES:

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

None

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)	4.73	13.93	-107.2	2	3	2	18	388.983	7	↓ MOL2 SDF SMILES Flexibase

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	9150	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	9150	0.26	Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
Dopamine receptors	Rattus norvegicus (DRD2_RAT)
G alpha (i) signalling events	Rattus norvegicus (DRD2_RAT)

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

Zinc Item 39342370

Zinc Item 39342370

Analogs

13743891

Popular Name: (1S)-7-chloro-8-methoxy-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine (1S)-7-chloro-8-methoxy-1-phenyl…

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)	3.57	8.2	-50.53	2	2	1	26	288.798	2	↓ MOL2 SDF SMILES Flexibase

More about ZINC39342370

Zinc Item 39342372

Zinc Item 39342372

Analogs

13743891

Popular Name: (1R)-7-chloro-8-methoxy-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine (1R)-7-chloro-8-methoxy-1-phenyl…

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)	3.57	8.19	-50.55	2	2	1	26	288.798	2	↓ MOL2 SDF SMILES Flexibase

More about ZINC39342372

Zinc Item 39381841

Zinc Item 39381841

Analogs

13743890

Popular Name: [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] [(5S)-8-chloro-3-methyl-5-phenyl…

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)	4.01	11.97	-50.08	1	4	1	40	346.834	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.01	9.68	-7.21	0	4	0	39	345.826	4	↓ MOL2 SDF SMILES Flexibase

More about ZINC39381841

Zinc Item 6379393

Zinc Item 6379393

Analogs

13743890
13743891
26283343
26283389
2017838

Popular Name: 10-chloro-9-methoxy-4-methyl-6-phenyl-4-azabicyclo[5.4.0]undeca-8,10,12-triene 10-chloro-9-methoxy-4-methyl-6-p…

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)	4.16	10.33	-44.75	1	2	1	14	302.825	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.16	8.04	-3.96	0	2	0	12	301.817	2	↓ MOL2 SDF SMILES Flexibase

More about ZINC06379393

Zinc Item 13743890

Zinc Item 13743890

Analogs

13743891
39342370
39342372
39381841
6379393

Popular Name: 4-[(5R)-8-chloro-7-methoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethyl-butan-1-amine 4-[(5R)-8-chloro-7-methoxy-5-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)	4.73	13.7	-107.59	2	3	2	18	388.983	7	↓ MOL2 SDF SMILES Flexibase

More about ZINC13743890

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