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Quick Search ZINC ID or SMILES

Synonyms (3)
Vendors (3)
Annotations (9)
Representations (1)
Notes (0)
Targets (1)
Clustered (1)
Reactome (3)
Rings (0)
Analogs (8)

ZINC06845832

6845832

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since	Heavy atoms	Benign functionality
April 27^th, 2006	19	No

Popular Name: 2-BROMOHEXADECANOIC ACID 2-BROMOHEXADECANOIC ACID

Find On: PubMed — Wikipedia — Google

CAS Number: 18263-25-7

Other Names:

2-bromo-hexadecanoic acid

2-bromopalmitate, (+-)-isomer; C16H31BrO2; LS-174823

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)	7.28	12.7	-41.12	0	2	-1	40	334.318	14	↓ MOL2 SDF SMILES Flexibase

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPARD-1-E	Peroxisome Proliferator-activated Receptor Delta (cluster #1 Of 2), Eukaryotic	Eukaryotes	3720	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PPARD_HUMAN	Q03181	Peroxisome Proliferator-activated Receptor Delta, Human	3720	0.40	Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
Import of palmitoyl-CoA into the mitochondrial matrix	Homo sapiens (PPARD_HUMAN)
Nuclear Receptor transcription pathway	Homo sapiens (PPARD_HUMAN)
Regulation of pyruvate dehydrogenase (PDH) complex	Homo sapiens (PPARD_HUMAN)

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

Zinc Item 14278029

Zinc Item 14278029

Analogs

34514497
34514498
34616871
34616872
34627755

Popular Name: 2-BROMOHEXADECANOIC ACID 2-BROMOHEXADECANOIC ACID

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)	7.28	12.68	-41.1	0	2	-1	40	334.318	14	↓ MOL2 SDF SMILES Flexibase

More about ZINC14278029

Zinc Item 34616871

Zinc Item 34616871

Analogs

2035993

Popular Name: (2S)-2-bromooctanedioic (2S)-2-bromooctanedioic

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)	1.58	7.24	-91.41	0	4	-2	80	251.076	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.58	5.28	-44.08	1	4	-1	77	252.084	7	↓ MOL2 SDF SMILES Flexibase

More about ZINC34616871

Zinc Item 34616872

Zinc Item 34616872

Analogs

2035993

Popular Name: (2R)-2-bromooctanedioic (2R)-2-bromooctanedioic

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)	1.58	7.26	-91.69	0	4	-2	80	251.076	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.58	5.26	-43.74	1	4	-1	77	252.084	7	↓ MOL2 SDF SMILES Flexibase

More about ZINC34616872

Zinc Item 34627755

Zinc Item 34627755

Analogs

1699452

Popular Name: (2S)-2-bromohexanedioic (2S)-2-bromohexanedioic

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)	0.57	5.69	-93.14	0	4	-2	80	223.022	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.57	3.7	-42.5	1	4	-1	77	224.03	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC34627755

Zinc Item 34627756

Zinc Item 34627756

Analogs

1699452

Popular Name: (2R)-2-bromohexanedioic (2R)-2-bromohexanedioic

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)	0.57	5.68	-92.84	0	4	-2	80	223.022	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.57	3.72	-42.86	1	4	-1	77	224.03	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC34627756

Zinc Item 34841598

Zinc Item 34841598

Analogs

2035993

Popular Name: (2S)-2-bromo-10-hydroxy-decanoic (2S)-2-bromo-10-hydroxy-decanoic

Find On: PubMed — Wikipedia — Google

Vendors

PubChem
- 15980600

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)	2.72	5.56	-42	1	3	-1	60	266.155	9	↓ MOL2 SDF SMILES Flexibase

More about ZINC34841598

Zinc Item 34841600

Zinc Item 34841600

Analogs

2035993

Popular Name: (2R)-2-bromo-10-hydroxy-decanoic (2R)-2-bromo-10-hydroxy-decanoic

Find On: PubMed — Wikipedia — Google

Vendors

PubChem
- 15980600

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)	2.72	5.54	-41.67	1	3	-1	60	266.155	9	↓ MOL2 SDF SMILES Flexibase

More about ZINC34841600

Zinc Item 4521286

Zinc Item 4521286

Analogs

6845832
14278029
34466612
34616871
34616872

Popular Name: 2-BroMo-n-octanoic Acid 2-BroMo-n-octanoic Acid

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)	3.24	0.61	-41.22	0	2	-1	40	222.102	6	↓ MOL2 SDF SMILES Flexibase

More about ZINC04521286

Synonyms (3)
Vendors (3)
Annotations (9)
Representations (1)
Notes (0)
Targets (1)
Clustered (1)
Reactome (3)
Rings (0)
Analogs (8)