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52955061

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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)	-0.06	1.09	-18.32	4	8	0	113	317.349	3	↓ MOL2 SDF SMILES Flexibase

53517471

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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)	2.89	6.75	-17.1	2	6	0	70	316.405	3	↓ MOL2 SDF SMILES Flexibase

53604894

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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)	2.74	8.35	-46.8	2	5	1	51	358.384	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.74	6.14	-13.3	1	5	0	50	357.376	7	↓ MOL2 SDF SMILES Flexibase

58541797

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PLD1-1-E	Phospholipase D1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3200	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PLD1_HUMAN	Q13393	Phospholipase D1, Human	3200	0.21	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)	8.15	16.38	-50.13	3	6	1	71	499.764	18	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	8.15	14.16	-16.89	2	6	0	70	498.756	18	↓ MOL2 SDF SMILES Flexibase

58569274

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PLD1-1-E	Phospholipase D1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6000	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PLD1_HUMAN	Q13393	Phospholipase D1, Human	6000	0.26	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)	4.13	10.13	-50.35	3	6	1	71	387.548	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.13	7.91	-17.05	2	6	0	70	386.54	10	↓ MOL2 SDF SMILES Flexibase

14228876

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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)	2.41	5.76	-17.22	2	6	0	70	300.362	3	↓ MOL2 SDF SMILES Flexibase

52508053

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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)	3.11	8	-13.87	1	6	0	67	349.406	3	↓ MOL2 SDF SMILES Flexibase

55068714

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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)	4.54	9.3	-16.44	2	6	0	70	358.486	6	↓ MOL2 SDF SMILES Flexibase

55068717

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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)	4.54	9.33	-17.07	2	6	0	70	358.486	6	↓ MOL2 SDF SMILES Flexibase

49067332

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM-3-E	Mu-type Opioid Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	2707	0.29	Binding ≤ 10μM
OPRX-1-E	Nociceptin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	186	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRX_HUMAN	P41146	Nociceptin Receptor, Human	186	0.35	Binding ≤ 1μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	2707	0.29	Binding ≤ 10μM
OPRX_HUMAN	P41146	Nociceptin Receptor, Human	186	0.35	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)	2.71	10.34	-46.58	2	6	1	60	373.521	6	↓ MOL2 SDF SMILES Flexibase

49067467

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRX-1-E	Nociceptin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	471	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRX_HUMAN	P41146	Nociceptin Receptor, Human	471	0.33	Binding ≤ 1μM
OPRX_HUMAN	P41146	Nociceptin Receptor, Human	471	0.33	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)	2.66	10.77	-46.73	2	6	1	60	373.521	7	↓ MOL2 SDF SMILES Flexibase

42127656

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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)	1.41	6.08	-18.6	1	6	0	67	317.389	5	↓ MOL2 SDF SMILES Flexibase

ZINC 12

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