ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13799536

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-pyridylmethyl 3-pyridylmethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HDA10-1-E	Histone Deacetylase 10 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2200	0.28	Binding ≤ 10μM
HDA11-1-E	Histone Deacetylase 11 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2200	0.28	Binding ≤ 10μM
HDAC1-1-E	Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	2200	0.28	Binding ≤ 10μM
HDAC2-1-E	Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	2200	0.28	Binding ≤ 10μM
HDAC3-1-E	Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2200	0.28	Binding ≤ 10μM
HDAC4-1-E	Histone Deacetylase 4 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2200	0.28	Binding ≤ 10μM
HDAC5-1-E	Histone Deacetylase 5 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2200	0.28	Binding ≤ 10μM
HDAC6-1-E	Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2200	0.28	Binding ≤ 10μM
HDAC7-1-E	Histone Deacetylase 7 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2200	0.28	Binding ≤ 10μM
HDAC8-1-E	Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic	Eukaryotes	2200	0.28	Binding ≤ 10μM
HDAC9-1-E	Histone Deacetylase 9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2200	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HDAC1_HUMAN	Q13547	Histone Deacetylase 1, Human	2200	0.28	Binding ≤ 10μM
HDA10_HUMAN	Q969S8	Histone Deacetylase 10, Human	2200	0.28	Binding ≤ 10μM
HDA11_HUMAN	Q96DB2	Histone Deacetylase 11, Human	2200	0.28	Binding ≤ 10μM
HDAC2_HUMAN	Q92769	Histone Deacetylase 2, Human	2200	0.28	Binding ≤ 10μM
HDAC3_HUMAN	O15379	Histone Deacetylase 3, Human	2200	0.28	Binding ≤ 10μM
HDAC4_HUMAN	P56524	Histone Deacetylase 4, Human	2200	0.28	Binding ≤ 10μM
HDAC5_HUMAN	Q9UQL6	Histone Deacetylase 5, Human	2200	0.28	Binding ≤ 10μM
HDAC6_HUMAN	Q9UBN7	Histone Deacetylase 6, Human	2200	0.28	Binding ≤ 10μM
HDAC7_HUMAN	Q8WUI4	Histone Deacetylase 7, Human	2200	0.28	Binding ≤ 10μM
HDAC8_HUMAN	Q9BY41	Histone Deacetylase 8, Human	2200	0.28	Binding ≤ 10μM
HDAC9_HUMAN	Q9UKV0	Histone Deacetylase 9, Human	2200	0.28	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)	2.33	4.39	-14.44	3	7	0	101	377.4	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	4.67	-44.63	4	7	1	102	378.408	7	↓ MOL2 SDF SMILES Flexibase

13799538

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-pyridylmethyl 3-pyridylmethyl

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)	2.06	4.59	-16.27	4	8	0	116	406.442	8	↓ MOL2 SDF SMILES Flexibase

13799540

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-pyridylmethyl 3-pyridylmethyl

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	5.82	-14.95	4	7	0	106	410.861	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	6.1	-45.34	5	7	1	108	411.869	7	↓ MOL2 SDF SMILES Flexibase

13799543

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-pyridylmethyl 3-pyridylmethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HDA10-1-E	Histone Deacetylase 10 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2800	0.27	Binding ≤ 10μM
HDA11-1-E	Histone Deacetylase 11 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2800	0.27	Binding ≤ 10μM
HDAC1-2-E	Histone Deacetylase 1 (cluster #2 Of 4), Eukaryotic	Eukaryotes	2800	0.27	Binding ≤ 10μM
HDAC2-2-E	Histone Deacetylase 2 (cluster #2 Of 4), Eukaryotic	Eukaryotes	2800	0.27	Binding ≤ 10μM
HDAC3-1-E	Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2800	0.27	Binding ≤ 10μM
HDAC4-1-E	Histone Deacetylase 4 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2800	0.27	Binding ≤ 10μM
HDAC5-1-E	Histone Deacetylase 5 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2800	0.27	Binding ≤ 10μM
HDAC6-1-E	Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2800	0.27	Binding ≤ 10μM
HDAC7-1-E	Histone Deacetylase 7 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2800	0.27	Binding ≤ 10μM
HDAC8-1-E	Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic	Eukaryotes	2800	0.27	Binding ≤ 10μM
HDAC9-1-E	Histone Deacetylase 9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2800	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HDAC1_HUMAN	Q13547	Histone Deacetylase 1, Human	2800	0.27	Binding ≤ 10μM
HDA10_HUMAN	Q969S8	Histone Deacetylase 10, Human	2800	0.27	Binding ≤ 10μM
HDA11_HUMAN	Q96DB2	Histone Deacetylase 11, Human	2800	0.27	Binding ≤ 10μM
HDAC2_HUMAN	Q92769	Histone Deacetylase 2, Human	2800	0.27	Binding ≤ 10μM
HDAC3_HUMAN	O15379	Histone Deacetylase 3, Human	2800	0.27	Binding ≤ 10μM
HDAC4_HUMAN	P56524	Histone Deacetylase 4, Human	2800	0.27	Binding ≤ 10μM
HDAC5_HUMAN	Q9UQL6	Histone Deacetylase 5, Human	2800	0.27	Binding ≤ 10μM
HDAC6_HUMAN	Q9UBN7	Histone Deacetylase 6, Human	2800	0.27	Binding ≤ 10μM
HDAC7_HUMAN	Q8WUI4	Histone Deacetylase 7, Human	2800	0.27	Binding ≤ 10μM
HDAC8_HUMAN	Q9BY41	Histone Deacetylase 8, Human	2800	0.27	Binding ≤ 10μM
HDAC9_HUMAN	Q9UKV0	Histone Deacetylase 9, Human	2800	0.27	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)	2.45	5.97	-15.59	4	7	0	106	390.443	7	↓ MOL2 SDF SMILES Flexibase

13799546

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-pyridylmethyl 3-pyridylmethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HDA10-1-E	Histone Deacetylase 10 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4600	0.25	Binding ≤ 10μM
HDA11-1-E	Histone Deacetylase 11 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4600	0.25	Binding ≤ 10μM
HDAC1-2-E	Histone Deacetylase 1 (cluster #2 Of 4), Eukaryotic	Eukaryotes	4600	0.25	Binding ≤ 10μM
HDAC2-1-E	Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	4600	0.25	Binding ≤ 10μM
HDAC3-1-E	Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4600	0.25	Binding ≤ 10μM
HDAC4-1-E	Histone Deacetylase 4 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4600	0.25	Binding ≤ 10μM
HDAC5-1-E	Histone Deacetylase 5 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4600	0.25	Binding ≤ 10μM
HDAC6-1-E	Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4600	0.25	Binding ≤ 10μM
HDAC7-1-E	Histone Deacetylase 7 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4600	0.25	Binding ≤ 10μM
HDAC8-1-E	Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic	Eukaryotes	4600	0.25	Binding ≤ 10μM
HDAC9-1-E	Histone Deacetylase 9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4600	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HDAC1_HUMAN	Q13547	Histone Deacetylase 1, Human	4600	0.25	Binding ≤ 10μM
HDA10_HUMAN	Q969S8	Histone Deacetylase 10, Human	4600	0.25	Binding ≤ 10μM
HDA11_HUMAN	Q96DB2	Histone Deacetylase 11, Human	4600	0.25	Binding ≤ 10μM
HDAC2_HUMAN	Q92769	Histone Deacetylase 2, Human	4600	0.25	Binding ≤ 10μM
HDAC3_HUMAN	O15379	Histone Deacetylase 3, Human	4600	0.25	Binding ≤ 10μM
HDAC4_HUMAN	P56524	Histone Deacetylase 4, Human	4600	0.25	Binding ≤ 10μM
HDAC5_HUMAN	Q9UQL6	Histone Deacetylase 5, Human	4600	0.25	Binding ≤ 10μM
HDAC6_HUMAN	Q9UBN7	Histone Deacetylase 6, Human	4600	0.25	Binding ≤ 10μM
HDAC7_HUMAN	Q8WUI4	Histone Deacetylase 7, Human	4600	0.25	Binding ≤ 10μM
HDAC8_HUMAN	Q9BY41	Histone Deacetylase 8, Human	4600	0.25	Binding ≤ 10μM
HDAC9_HUMAN	Q9UKV0	Histone Deacetylase 9, Human	4600	0.25	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)	2.06	4.59	-18.45	4	8	0	116	406.442	8	↓ MOL2 SDF SMILES Flexibase

13799548

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-pyridylmethyl 3-pyridylmethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HDA10-1-E	Histone Deacetylase 10 (cluster #1 Of 3), Eukaryotic	Eukaryotes	7700	0.25	Binding ≤ 10μM
HDA11-1-E	Histone Deacetylase 11 (cluster #1 Of 3), Eukaryotic	Eukaryotes	7700	0.25	Binding ≤ 10μM
HDAC1-2-E	Histone Deacetylase 1 (cluster #2 Of 4), Eukaryotic	Eukaryotes	7700	0.25	Binding ≤ 10μM
HDAC2-1-E	Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	7700	0.25	Binding ≤ 10μM
HDAC3-1-E	Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	7700	0.25	Binding ≤ 10μM
HDAC4-1-E	Histone Deacetylase 4 (cluster #1 Of 3), Eukaryotic	Eukaryotes	7700	0.25	Binding ≤ 10μM
HDAC5-1-E	Histone Deacetylase 5 (cluster #1 Of 3), Eukaryotic	Eukaryotes	7700	0.25	Binding ≤ 10μM
HDAC6-1-E	Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	7700	0.25	Binding ≤ 10μM
HDAC7-1-E	Histone Deacetylase 7 (cluster #1 Of 3), Eukaryotic	Eukaryotes	7700	0.25	Binding ≤ 10μM
HDAC8-1-E	Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic	Eukaryotes	7700	0.25	Binding ≤ 10μM
HDAC9-1-E	Histone Deacetylase 9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	7700	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HDAC1_HUMAN	Q13547	Histone Deacetylase 1, Human	7700	0.25	Binding ≤ 10μM
HDA10_HUMAN	Q969S8	Histone Deacetylase 10, Human	7700	0.25	Binding ≤ 10μM
HDA11_HUMAN	Q96DB2	Histone Deacetylase 11, Human	7700	0.25	Binding ≤ 10μM
HDAC2_HUMAN	Q92769	Histone Deacetylase 2, Human	7700	0.25	Binding ≤ 10μM
HDAC3_HUMAN	O15379	Histone Deacetylase 3, Human	7700	0.25	Binding ≤ 10μM
HDAC4_HUMAN	P56524	Histone Deacetylase 4, Human	7700	0.25	Binding ≤ 10μM
HDAC5_HUMAN	Q9UQL6	Histone Deacetylase 5, Human	7700	0.25	Binding ≤ 10μM
HDAC6_HUMAN	Q9UBN7	Histone Deacetylase 6, Human	7700	0.25	Binding ≤ 10μM
HDAC7_HUMAN	Q8WUI4	Histone Deacetylase 7, Human	7700	0.25	Binding ≤ 10μM
HDAC8_HUMAN	Q9BY41	Histone Deacetylase 8, Human	7700	0.25	Binding ≤ 10μM
HDAC9_HUMAN	Q9UKV0	Histone Deacetylase 9, Human	7700	0.25	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)	2.68	5.82	-16.69	4	7	0	106	410.861	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	6.1	-47.49	5	7	1	108	411.869	7	↓ MOL2 SDF SMILES Flexibase

13799550

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-pyridylmethyl 3-pyridylmethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HDA10-1-E	Histone Deacetylase 10 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	0.25	Binding ≤ 10μM
HDA11-1-E	Histone Deacetylase 11 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	0.25	Binding ≤ 10μM
HDAC1-2-E	Histone Deacetylase 1 (cluster #2 Of 4), Eukaryotic	Eukaryotes	6000	0.25	Binding ≤ 10μM
HDAC2-1-E	Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	6000	0.25	Binding ≤ 10μM
HDAC3-1-E	Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	0.25	Binding ≤ 10μM
HDAC4-1-E	Histone Deacetylase 4 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	0.25	Binding ≤ 10μM
HDAC5-1-E	Histone Deacetylase 5 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	0.25	Binding ≤ 10μM
HDAC6-1-E	Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	0.25	Binding ≤ 10μM
HDAC7-1-E	Histone Deacetylase 7 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	0.25	Binding ≤ 10μM
HDAC8-1-E	Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic	Eukaryotes	6000	0.25	Binding ≤ 10μM
HDAC9-1-E	Histone Deacetylase 9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HDAC1_HUMAN	Q13547	Histone Deacetylase 1, Human	6000	0.25	Binding ≤ 10μM
HDA10_HUMAN	Q969S8	Histone Deacetylase 10, Human	6000	0.25	Binding ≤ 10μM
HDA11_HUMAN	Q96DB2	Histone Deacetylase 11, Human	6000	0.25	Binding ≤ 10μM
HDAC2_HUMAN	Q92769	Histone Deacetylase 2, Human	6000	0.25	Binding ≤ 10μM
HDAC3_HUMAN	O15379	Histone Deacetylase 3, Human	6000	0.25	Binding ≤ 10μM
HDAC4_HUMAN	P56524	Histone Deacetylase 4, Human	6000	0.25	Binding ≤ 10μM
HDAC5_HUMAN	Q9UQL6	Histone Deacetylase 5, Human	6000	0.25	Binding ≤ 10μM
HDAC6_HUMAN	Q9UBN7	Histone Deacetylase 6, Human	6000	0.25	Binding ≤ 10μM
HDAC7_HUMAN	Q8WUI4	Histone Deacetylase 7, Human	6000	0.25	Binding ≤ 10μM
HDAC8_HUMAN	Q9BY41	Histone Deacetylase 8, Human	6000	0.25	Binding ≤ 10μM
HDAC9_HUMAN	Q9UKV0	Histone Deacetylase 9, Human	6000	0.25	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)	2.17	5.37	-17.84	4	7	0	106	394.406	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	5.65	-48.73	5	7	1	108	395.414	7	↓ MOL2 SDF SMILES Flexibase

13799553

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-pyridylmethyl 3-pyridylmethyl

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)	2.60	7.13	-14.76	2	6	0	80	361.401	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	7.41	-45.09	3	6	1	82	362.409	7	↓ MOL2 SDF SMILES Flexibase

13799556

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-pyridylmethyl 3-pyridylmethyl

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)	1.65	5	-15.31	4	7	0	106	376.416	7	↓ MOL2 SDF SMILES Flexibase

13799559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-pyridylmethyl 3-pyridylmethyl

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)	1.67	5.01	-15.42	4	7	0	106	376.416	7	↓ MOL2 SDF SMILES Flexibase

13799561

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-pyridylmethyl 3-pyridylmethyl

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	6.34	-19.51	3	8	0	109	418.453	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.77	6.62	-51.02	4	8	1	111	419.461	8	↓ MOL2 SDF SMILES Flexibase

13799564

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-pyridylmethyl 3-pyridylmethyl

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	6.08	-15.58	4	7	0	106	390.443	7	↓ MOL2 SDF SMILES Flexibase

13799567

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-pyridylmethyl 3-pyridylmethyl

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)	2.45	5.97	-15.55	4	7	0	106	390.443	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 228737
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 = 228737 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

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Embed Link to Results

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "228737"        

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ZINC 12

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