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59110669

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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)	4.19	9.04	-10.83	0	3	0	36	296.366	4	↓ MOL2 SDF SMILES Flexibase

59110670

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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)	4.19	9.04	-10.83	0	3	0	36	296.366	4	↓ MOL2 SDF SMILES Flexibase

13675265

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP24A-1-E	Cytochrome P450 24A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4500	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP24A_RAT	Q09128	Cytochrome P450 24A1, Rat	4500	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)	5.90	11.34	-8.19	0	2	0	26	402.334	5	↓ MOL2 SDF SMILES Flexibase

13675267

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP24A-1-E	Cytochrome P450 24A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4500	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP24A_RAT	Q09128	Cytochrome P450 24A1, Rat	4500	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)	5.90	11.4	-6.74	0	2	0	26	402.334	5	↓ MOL2 SDF SMILES Flexibase

13675269

Analogs

32224082
32224084
34031461
34031462
39343051

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP24A-1-E	Cytochrome P450 24A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	900	0.40	Binding ≤ 10μM
Z102178-2-O	Liver Microsomes (cluster #2 Of 2), Other	Other	1800	0.38	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP24A_RAT	Q09128	Cytochrome P450 24A1, Rat	900	0.40	Binding ≤ 1μM
CP24A_HUMAN	Q07973	Cytochrome P450 24A1, Human	900	0.40	Binding ≤ 1μM
CP24A_HUMAN	Q07973	Cytochrome P450 24A1, Human	900	0.40	Binding ≤ 10μM
CP24A_RAT	Q09128	Cytochrome P450 24A1, Rat	900	0.40	Binding ≤ 10μM
Z102178	Z102178	Liver Microsomes	1800	0.38	Functional ≤ 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)	4.58	10.15	-8.51	0	2	0	26	280.367	3	↓ MOL2 SDF SMILES Flexibase

13675270

Analogs

39343051

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP24A-1-E	Cytochrome P450 24A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	900	0.40	Binding ≤ 10μM
Z102178-2-O	Liver Microsomes (cluster #2 Of 2), Other	Other	1800	0.38	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP24A_RAT	Q09128	Cytochrome P450 24A1, Rat	900	0.40	Binding ≤ 1μM
CP24A_HUMAN	Q07973	Cytochrome P450 24A1, Human	900	0.40	Binding ≤ 1μM
CP24A_HUMAN	Q07973	Cytochrome P450 24A1, Human	900	0.40	Binding ≤ 10μM
CP24A_RAT	Q09128	Cytochrome P450 24A1, Rat	900	0.40	Binding ≤ 10μM
Z102178	Z102178	Liver Microsomes	1800	0.38	Functional ≤ 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)	4.58	10.21	-8.35	0	2	0	26	280.367	3	↓ MOL2 SDF SMILES Flexibase

13675272

Analogs

34031461
34031462
34451007
39343051

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP24A-1-E	Cytochrome P450 24A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3500	0.36	Binding ≤ 10μM
Z102178-2-O	Liver Microsomes (cluster #2 Of 2), Other	Other	400	0.43	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP24A_RAT	Q09128	Cytochrome P450 24A1, Rat	3500	0.36	Binding ≤ 10μM
Z102178	Z102178	Liver Microsomes	400	0.43	Functional ≤ 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)	3.70	6.85	-9.83	1	3	0	47	282.339	3	↓ MOL2 SDF SMILES Flexibase

13675274

Analogs

34031461
34031462
34451007
39343051

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP24A-1-E	Cytochrome P450 24A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3500	0.36	Binding ≤ 10μM
Z102178-2-O	Liver Microsomes (cluster #2 Of 2), Other	Other	400	0.43	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP24A_RAT	Q09128	Cytochrome P450 24A1, Rat	3500	0.36	Binding ≤ 10μM
Z102178	Z102178	Liver Microsomes	400	0.43	Functional ≤ 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)	3.70	6.85	-9.81	1	3	0	47	282.339	3	↓ MOL2 SDF SMILES Flexibase

13675276

Analogs

34031461
34031462
34040894
34590245

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP24A-1-E	Cytochrome P450 24A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8900	0.35	Binding ≤ 10μM
Z102178-2-O	Liver Microsomes (cluster #2 Of 2), Other	Other	1500	0.41	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP24A_RAT	Q09128	Cytochrome P450 24A1, Rat	8900	0.35	Binding ≤ 10μM
Z102178	Z102178	Liver Microsomes	1500	0.41	Functional ≤ 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)	3.16	4.72	-10.54	2	3	0	58	268.312	2	↓ MOL2 SDF SMILES Flexibase

13675278

Analogs

34031461
34031462
34040894
34590245

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP24A-1-E	Cytochrome P450 24A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8900	0.35	Binding ≤ 10μM
Z102178-2-O	Liver Microsomes (cluster #2 Of 2), Other	Other	1500	0.41	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP24A_RAT	Q09128	Cytochrome P450 24A1, Rat	8900	0.35	Binding ≤ 10μM
Z102178	Z102178	Liver Microsomes	1500	0.41	Functional ≤ 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)	3.16	4.71	-10.54	2	3	0	58	268.312	2	↓ MOL2 SDF SMILES Flexibase

13675280

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z102178-2-O	Liver Microsomes (cluster #2 Of 2), Other	Other	1200	0.38	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z102178	Z102178	Liver Microsomes	1200	0.38	Functional ≤ 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)	3.74	7.96	-9.39	1	3	0	41	295.382	3	↓ MOL2 SDF SMILES Flexibase

13675282

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z102178-2-O	Liver Microsomes (cluster #2 Of 2), Other	Other	1200	0.38	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z102178	Z102178	Liver Microsomes	1200	0.38	Functional ≤ 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)	3.74	7.96	-9.55	1	3	0	41	295.382	3	↓ MOL2 SDF SMILES Flexibase

ZINC 12

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