ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36152833

Analogs

36152837
40747196
40747198
40747218
45284551

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S5A1-1-E	Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	35	0.34	Binding ≤ 10μM
S5A2-1-E	Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	35	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
S5A1_RAT	P24008	Steroid 5-alpha-reductase 1, Rat	35	0.34	Binding ≤ 1μM
S5A1_HUMAN	P18405	Steroid 5-alpha-reductase 1, Human	4	0.38	Binding ≤ 1μM
S5A2_RAT	P31214	Steroid 5-alpha-reductase 2, Rat	35	0.34	Binding ≤ 1μM
S5A2_HUMAN	P31213	Steroid 5-alpha-reductase 2, Human	4	0.38	Binding ≤ 1μM
S5A1_RAT	P24008	Steroid 5-alpha-reductase 1, Rat	35	0.34	Binding ≤ 10μM
S5A1_HUMAN	P18405	Steroid 5-alpha-reductase 1, Human	4	0.38	Binding ≤ 10μM
S5A2_HUMAN	P31213	Steroid 5-alpha-reductase 2, Human	4	0.38	Binding ≤ 10μM
S5A2_RAT	P31214	Steroid 5-alpha-reductase 2, Rat	35	0.34	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)	5.22	14.1	-54.89	0	4	-1	60	426.621	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.22	12.08	-9.76	1	4	0	58	427.629	4	↓ MOL2 SDF SMILES Flexibase

36152837

Analogs

40747196
40747198
40747218
45284551
36152833

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S5A1-1-E	Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	35	0.34	Binding ≤ 10μM
S5A2-1-E	Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	35	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
S5A1_RAT	P24008	Steroid 5-alpha-reductase 1, Rat	35	0.34	Binding ≤ 1μM
S5A1_HUMAN	P18405	Steroid 5-alpha-reductase 1, Human	4	0.38	Binding ≤ 1μM
S5A2_RAT	P31214	Steroid 5-alpha-reductase 2, Rat	35	0.34	Binding ≤ 1μM
S5A2_HUMAN	P31213	Steroid 5-alpha-reductase 2, Human	4	0.38	Binding ≤ 1μM
S5A1_RAT	P24008	Steroid 5-alpha-reductase 1, Rat	35	0.34	Binding ≤ 10μM
S5A1_HUMAN	P18405	Steroid 5-alpha-reductase 1, Human	4	0.38	Binding ≤ 10μM
S5A2_HUMAN	P31213	Steroid 5-alpha-reductase 2, Human	4	0.38	Binding ≤ 10μM
S5A2_RAT	P31214	Steroid 5-alpha-reductase 2, Rat	35	0.34	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)	5.22	14.36	-55.23	0	4	-1	60	426.621	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.22	12.36	-9.25	1	4	0	58	427.629	4	↓ MOL2 SDF SMILES Flexibase

36152860

Analogs

36152865
28760143

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S5A1-1-E	Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5300	0.25	Binding ≤ 10μM
S5A2-1-E	Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5300	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
S5A1_RAT	P24008	Steroid 5-alpha-reductase 1, Rat	5300	0.25	Binding ≤ 10μM
S5A1_HUMAN	P18405	Steroid 5-alpha-reductase 1, Human	4200	0.25	Binding ≤ 10μM
S5A2_HUMAN	P31213	Steroid 5-alpha-reductase 2, Human	4200	0.25	Binding ≤ 10μM
S5A2_RAT	P31214	Steroid 5-alpha-reductase 2, Rat	5300	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)	5.34	11.13	-8.52	1	3	0	41	413.646	4	↓ MOL2 SDF SMILES Flexibase

36152865

Analogs

36152860

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S5A1-1-E	Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5300	0.25	Binding ≤ 10μM
S5A2-1-E	Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5300	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
S5A1_RAT	P24008	Steroid 5-alpha-reductase 1, Rat	5300	0.25	Binding ≤ 10μM
S5A1_HUMAN	P18405	Steroid 5-alpha-reductase 1, Human	4200	0.25	Binding ≤ 10μM
S5A2_HUMAN	P31213	Steroid 5-alpha-reductase 2, Human	4200	0.25	Binding ≤ 10μM
S5A2_RAT	P31214	Steroid 5-alpha-reductase 2, Rat	5300	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)	5.34	11.39	-8.61	1	3	0	41	413.646	4	↓ MOL2 SDF SMILES Flexibase

36152870

Analogs

36152875
26395975

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S5A1-1-E	Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	160	0.31	Binding ≤ 10μM
S5A2-1-E	Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	160	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
S5A1_RAT	P24008	Steroid 5-alpha-reductase 1, Rat	160	0.31	Binding ≤ 1μM
S5A1_HUMAN	P18405	Steroid 5-alpha-reductase 1, Human	7	0.37	Binding ≤ 1μM
S5A2_RAT	P31214	Steroid 5-alpha-reductase 2, Rat	160	0.31	Binding ≤ 1μM
S5A2_HUMAN	P31213	Steroid 5-alpha-reductase 2, Human	7	0.37	Binding ≤ 1μM
S5A1_RAT	P24008	Steroid 5-alpha-reductase 1, Rat	160	0.31	Binding ≤ 10μM
S5A1_HUMAN	P18405	Steroid 5-alpha-reductase 1, Human	7	0.37	Binding ≤ 10μM
S5A2_HUMAN	P31213	Steroid 5-alpha-reductase 2, Human	7	0.37	Binding ≤ 10μM
S5A2_RAT	P31214	Steroid 5-alpha-reductase 2, Rat	160	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)	3.43	11.9	-45.64	0	4	-1	60	446.592	4	↓ MOL2 SDF SMILES Flexibase

36152875

Analogs

26395975

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S5A1-1-E	Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	160	0.31	Binding ≤ 10μM
S5A2-1-E	Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	160	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
S5A1_RAT	P24008	Steroid 5-alpha-reductase 1, Rat	160	0.31	Binding ≤ 1μM
S5A1_HUMAN	P18405	Steroid 5-alpha-reductase 1, Human	7	0.37	Binding ≤ 1μM
S5A2_RAT	P31214	Steroid 5-alpha-reductase 2, Rat	160	0.31	Binding ≤ 1μM
S5A2_HUMAN	P31213	Steroid 5-alpha-reductase 2, Human	7	0.37	Binding ≤ 1μM
S5A1_RAT	P24008	Steroid 5-alpha-reductase 1, Rat	160	0.31	Binding ≤ 10μM
S5A1_HUMAN	P18405	Steroid 5-alpha-reductase 1, Human	7	0.37	Binding ≤ 10μM
S5A2_HUMAN	P31213	Steroid 5-alpha-reductase 2, Human	7	0.37	Binding ≤ 10μM
S5A2_RAT	P31214	Steroid 5-alpha-reductase 2, Rat	160	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)	3.43	12.15	-46.25	0	4	-1	60	446.592	4	↓ MOL2 SDF SMILES Flexibase

36152880

Analogs

36152886
28760230

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S5A1-1-E	Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	200	0.29	Binding ≤ 10μM
S5A2-1-E	Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	200	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
S5A1_RAT	P24008	Steroid 5-alpha-reductase 1, Rat	200	0.29	Binding ≤ 1μM
S5A1_HUMAN	P18405	Steroid 5-alpha-reductase 1, Human	25	0.33	Binding ≤ 1μM
S5A2_RAT	P31214	Steroid 5-alpha-reductase 2, Rat	200	0.29	Binding ≤ 1μM
S5A2_HUMAN	P31213	Steroid 5-alpha-reductase 2, Human	25	0.33	Binding ≤ 1μM
S5A1_RAT	P24008	Steroid 5-alpha-reductase 1, Rat	200	0.29	Binding ≤ 10μM
S5A1_HUMAN	P18405	Steroid 5-alpha-reductase 1, Human	25	0.33	Binding ≤ 10μM
S5A2_HUMAN	P31213	Steroid 5-alpha-reductase 2, Human	25	0.33	Binding ≤ 10μM
S5A2_RAT	P31214	Steroid 5-alpha-reductase 2, Rat	200	0.29	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)	4.51	10.78	-47.43	1	5	-1	81	462.591	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.51	11.9	-141.91	0	5	-2	83	461.583	4	↓ MOL2 SDF SMILES Flexibase

36152886

Analogs

36152880

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S5A1-1-E	Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	200	0.29	Binding ≤ 10μM
S5A2-1-E	Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	200	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
S5A1_RAT	P24008	Steroid 5-alpha-reductase 1, Rat	200	0.29	Binding ≤ 1μM
S5A1_HUMAN	P18405	Steroid 5-alpha-reductase 1, Human	25	0.33	Binding ≤ 1μM
S5A2_RAT	P31214	Steroid 5-alpha-reductase 2, Rat	200	0.29	Binding ≤ 1μM
S5A2_HUMAN	P31213	Steroid 5-alpha-reductase 2, Human	25	0.33	Binding ≤ 1μM
S5A1_RAT	P24008	Steroid 5-alpha-reductase 1, Rat	200	0.29	Binding ≤ 10μM
S5A1_HUMAN	P18405	Steroid 5-alpha-reductase 1, Human	25	0.33	Binding ≤ 10μM
S5A2_HUMAN	P31213	Steroid 5-alpha-reductase 2, Human	25	0.33	Binding ≤ 10μM
S5A2_RAT	P31214	Steroid 5-alpha-reductase 2, Rat	200	0.29	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)	4.51	11.03	-48.21	1	5	-1	81	462.591	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.51	12.15	-144.25	0	5	-2	83	461.583	4	↓ MOL2 SDF SMILES Flexibase

36152916

Analogs

36152920
40747196
40747198
40747218
45284551

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S5A1-1-E	Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	70	0.31	Binding ≤ 10μM
S5A2-1-E	Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	70	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
S5A1_RAT	P24008	Steroid 5-alpha-reductase 1, Rat	70	0.31	Binding ≤ 1μM
S5A1_HUMAN	P18405	Steroid 5-alpha-reductase 1, Human	35	0.33	Binding ≤ 1μM
S5A2_RAT	P31214	Steroid 5-alpha-reductase 2, Rat	70	0.31	Binding ≤ 1μM
S5A2_HUMAN	P31213	Steroid 5-alpha-reductase 2, Human	35	0.33	Binding ≤ 1μM
S5A1_RAT	P24008	Steroid 5-alpha-reductase 1, Rat	70	0.31	Binding ≤ 10μM
S5A1_HUMAN	P18405	Steroid 5-alpha-reductase 1, Human	35	0.33	Binding ≤ 10μM
S5A2_HUMAN	P31213	Steroid 5-alpha-reductase 2, Human	35	0.33	Binding ≤ 10μM
S5A2_RAT	P31214	Steroid 5-alpha-reductase 2, Rat	70	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)	5.77	14.65	-54.33	0	4	-1	60	440.648	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.77	12.66	-9.81	1	4	0	58	441.656	4	↓ MOL2 SDF SMILES Flexibase

36152920

Analogs

40747196
40747198
40747218
45284551
36152916

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S5A1-1-E	Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	70	0.31	Binding ≤ 10μM
S5A2-1-E	Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	70	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
S5A1_RAT	P24008	Steroid 5-alpha-reductase 1, Rat	70	0.31	Binding ≤ 1μM
S5A1_HUMAN	P18405	Steroid 5-alpha-reductase 1, Human	35	0.33	Binding ≤ 1μM
S5A2_RAT	P31214	Steroid 5-alpha-reductase 2, Rat	70	0.31	Binding ≤ 1μM
S5A2_HUMAN	P31213	Steroid 5-alpha-reductase 2, Human	35	0.33	Binding ≤ 1μM
S5A1_RAT	P24008	Steroid 5-alpha-reductase 1, Rat	70	0.31	Binding ≤ 10μM
S5A1_HUMAN	P18405	Steroid 5-alpha-reductase 1, Human	35	0.33	Binding ≤ 10μM
S5A2_HUMAN	P31213	Steroid 5-alpha-reductase 2, Human	35	0.33	Binding ≤ 10μM
S5A2_RAT	P31214	Steroid 5-alpha-reductase 2, Rat	70	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)	5.77	14.86	-56.41	0	4	-1	60	440.648	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.77	12.83	-9.89	1	4	0	58	441.656	4	↓ MOL2 SDF SMILES Flexibase

36152959

Analogs

36152963
29563765

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S5A1-1-E	Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	46	0.30	Binding ≤ 10μM
S5A2-1-E	Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	46	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
S5A1_RAT	P24008	Steroid 5-alpha-reductase 1, Rat	100.2	0.29	Binding ≤ 1μM
S5A2_RAT	P31214	Steroid 5-alpha-reductase 2, Rat	100.2	0.29	Binding ≤ 1μM
S5A1_RAT	P24008	Steroid 5-alpha-reductase 1, Rat	100.2	0.29	Binding ≤ 10μM
S5A2_RAT	P31214	Steroid 5-alpha-reductase 2, Rat	100.2	0.29	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)	7.39	16.57	-8.3	1	2	0	29	455.686	2	↓ MOL2 SDF SMILES Flexibase

36152963

Analogs

36152959

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S5A1-1-E	Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	46	0.30	Binding ≤ 10μM
S5A2-1-E	Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	46	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
S5A1_RAT	P24008	Steroid 5-alpha-reductase 1, Rat	100.2	0.29	Binding ≤ 1μM
S5A2_RAT	P31214	Steroid 5-alpha-reductase 2, Rat	100.2	0.29	Binding ≤ 1μM
S5A1_RAT	P24008	Steroid 5-alpha-reductase 1, Rat	100.2	0.29	Binding ≤ 10μM
S5A2_RAT	P31214	Steroid 5-alpha-reductase 2, Rat	100.2	0.29	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)	7.39	16.36	-9.34	1	2	0	29	455.686	2	↓ MOL2 SDF SMILES Flexibase

40440522

Analogs

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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)	1.15	15.96	-37.66	0	4	1	47	434.6	4	↓ MOL2 SDF SMILES Flexibase

40440524

Analogs

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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)	1.15	16	-38.68	0	4	1	47	434.6	4	↓ MOL2 SDF SMILES Flexibase

40440526

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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)	1.15	15.66	-36.8	0	4	1	47	434.6	4	↓ MOL2 SDF SMILES Flexibase

40440528

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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)	1.15	15.9	-39.3	0	4	1	47	434.6	4	↓ MOL2 SDF SMILES Flexibase

38138717

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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)	5.67	14.81	-55.76	0	3	-1	57	403.542	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.67	12.81	-10.27	1	3	0	54	404.55	3	↓ MOL2 SDF SMILES Flexibase

38138718

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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)	5.67	14.76	-55.19	0	3	-1	57	403.542	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.67	12.77	-10.51	1	3	0	54	404.55	3	↓ MOL2 SDF SMILES Flexibase

38138719

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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)	5.67	14.64	-57.57	0	3	-1	57	403.542	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.67	12.63	-9.17	1	3	0	54	404.55	3	↓ MOL2 SDF SMILES Flexibase

38138720

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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)	5.67	14.65	-55.77	0	3	-1	57	403.542	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.67	12.64	-10.81	1	3	0	54	404.55	3	↓ MOL2 SDF SMILES Flexibase

38138721

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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)	5.35	14.23	-56.13	0	3	-1	57	383.552	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.35	12.23	-8.36	1	3	0	54	384.56	4	↓ MOL2 SDF SMILES Flexibase

38138722

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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)	5.35	14.21	-53.73	0	3	-1	57	383.552	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.35	12.2	-8.5	1	3	0	54	384.56	4	↓ MOL2 SDF SMILES Flexibase

38138723

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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)	5.35	13.21	-54.55	0	3	-1	57	383.552	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.35	11.75	-7.29	1	3	0	54	384.56	4	↓ MOL2 SDF SMILES Flexibase

38138724

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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)	5.35	14.18	-53.42	0	3	-1	57	383.552	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.35	12.18	-9.21	1	3	0	54	384.56	4	↓ MOL2 SDF SMILES Flexibase

38138725

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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)	5.73	14.13	-56.22	0	4	-1	66	433.568	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.73	12.13	-10.67	1	4	0	64	434.576	4	↓ MOL2 SDF SMILES Flexibase

38138726

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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)	5.73	14.07	-55.83	0	4	-1	66	433.568	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.73	12.07	-10.84	1	4	0	64	434.576	4	↓ MOL2 SDF SMILES Flexibase

38138727

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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)	5.73	13.95	-57.74	0	4	-1	66	433.568	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.73	11.96	-9.57	1	4	0	64	434.576	4	↓ MOL2 SDF SMILES Flexibase

38138728

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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)	5.73	13.94	-56.27	0	4	-1	66	433.568	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.73	11.96	-11.07	1	4	0	64	434.576	4	↓ MOL2 SDF SMILES Flexibase

38600377

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60199387
60199393
60199401
35653184
35653186

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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)	5.60	13.41	-9.75	0	4	0	53	372.505	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 73895
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 = 73895 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=73895&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": "73895"        

    });
</script>

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