Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
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Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak
SASA cached
Weak or marginal quality
Binding strong
Geometry high
Native mixed
SASA done
Strain ΔE
11.6 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.30, Jaccard 0.21, H-bond role recall 0.20
Reason: no major geometry red flags detected
1 protein-contact clashes
47% of hydrophobic surface appears solvent-exposed (7/15 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET
In-silico prediction only
Fish LC₅₀
Not classified (>100 mg/L)
Daphnia EC₅₀
Not classified (>100 mg/L)
Algae IC₅₀
Not classified (>100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Low
Ames Clear
DILI Low
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.244 kcal/mol/HA)
✓ Good fit quality (FQ -10.80)
✓ Good H-bonds (4 bonds)
✓ Deep burial (93% SASA buried)
✓ Lipophilic contacts well-matched (75%)
✗ Moderate strain (11.6 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (12)
Score
-27.367
kcal/mol
LE
-1.244
kcal/mol/HA
Fit Quality
-10.80
FQ (Leeson)
HAC
22
heavy atoms
MW
302
Da
LogP
1.11
cLogP
Final rank
1.8394
rank score
Inter norm
-1.417
normalised
Contacts
19
H-bonds 7
Interaction summary
HBA 4
HY 6
PI 0
CLASH 1
Interaction summary
HBA 4
HY 6
PI 0
CLASH 1
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
HY · Hydrophobic contacts
CLASH · Clashes
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 2WOV | Contacts | 27 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA284
ALA365
ARG222
ARG228
ARG287
ASN223
ASN254
GLN165
GLU202
GLY195
GLY196
GLY197
GLY286
ILE199
ILE285
LEU227
LEU334
LYS60
MET333
NDP800
PHE198
PHE367
PRO167
SER200
TYR221
VAL194
VAL366
| ||
| Current overlap | 8 | Native recall | 0.30 |
| Jaccard | 0.21 | RMSD | - |
| HB strict | 1 | Strict recall | 0.08 |
| HB same residue+role | 1 | HB role recall | 0.20 |
| HB same residue | 1 | HB residue recall | 0.25 |
Protein summary
493 residues
| Protein target | T19 | Atoms | 7541 |
|---|---|---|---|
| Residues | 493 | Chains | 1 |
| Residue summary | VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:330; TYR:294; ASP:264; MET:221 | ||
Receptor context
1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1
Excluded HETATM 0
Kept cofactors / ions
C:NDP800
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 207 | 1.8394386197445975 | -1.41717 | -27.3673 | 7 | 19 | 8 | 0.30 | 0.20 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-27.367kcal/mol
Ligand efficiency (LE)
-1.2440kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.800
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
22HA
Physicochemical properties
Molecular weight
302.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.11
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
11.58kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-19.71kcal/mol
Minimised FF energy
-31.28kcal/mol
SASA & burial
✓ computed
SASA (unbound)
557.4Ų
Total solvent-accessible surface area of free ligand
BSA total
519.3Ų
Buried surface area upon binding
BSA apolar
388.5Ų
Hydrophobic contacts buried
BSA polar
130.9Ų
Polar contacts buried
Fraction buried
93.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
74.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3019.7Ų
SASA_nonpolar(complex) − SASA_nonpolar(receptor) − SASA_nonpolar(ligand free). Negative = non-polar surface buried upon binding. Requires full polarity-decomposed SASA computation.
Receptor non-polar SASA
4064.7Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1470.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)