Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
18.9 kcal/mol
Protein clashes
2
Internal clashes
5
Native overlap
contact recall 0.58, Jaccard 0.58, H-bond role recall 0.40
Reason: no major geometry red flags detected
2 protein-contact clashes
5 intramolecular clashes
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
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.966 kcal/mol/HA)
✓ Good fit quality (FQ -8.39)
✓ Good H-bonds (3 bonds)
✓ Deep burial (78% SASA buried)
✓ Lipophilic contacts well-matched (86%)
✗ Moderate strain (18.9 kcal/mol)
✗ Geometry warnings
✗ Minor protein-contact clashes (2)
✗ Internal clashes (5)
Score
-21.255
kcal/mol
LE
-0.966
kcal/mol/HA
Fit Quality
-8.39
FQ (Leeson)
HAC
22
heavy atoms
MW
365
Da
LogP
1.99
cLogP
Final rank
-0.1150
rank score
Inter norm
-1.107
normalised
Contacts
11
H-bonds 5
Interaction summary
HBD 2
HBA 1
HY 5
PI 3
CLASH 0
Interaction summary
HBD 2
HBA 1
HY 5
PI 3
CLASH 0
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 2.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
No clash · clashes detected for this pose.
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
| Name | 7PXX | Contacts | 19 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG17
ASP181
GLY225
HIS241
LEU188
LEU226
LEU229
LYS198
MET233
NDP302
PHE113
PRO115
SER111
SER112
SER227
TYR191
TYR194
VAL230
ARG287
| ||
| Current overlap | 11 | Native recall | 0.58 |
| Jaccard | 0.58 | RMSD | - |
| HB strict | 2 | Strict recall | 0.33 |
| HB same residue+role | 2 | HB role recall | 0.40 |
| HB same residue | 2 | HB residue recall | 0.40 |
Protein summary
308 residues
| Protein target | T04 | Atoms | 4210 |
|---|---|---|---|
| Residues | 308 | Chains | 3 |
| Residue summary | LEU:494; ALA:421; ARG:384; VAL:368; THR:295; TYR:231; SER:198; PRO:196; ILE:190; LYS:176; ASN:154; GLU:150; GLY:126; PHE:120; HIS:119; ASP:108 | ||
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
A:NDP302
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 439 | -0.11501841789253323 | -1.10667 | -21.2547 | 5 | 11 | 11 | 0.58 | 0.40 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-21.255kcal/mol
Ligand efficiency (LE)
-0.9661kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.388
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
22HA
Physicochemical properties
Molecular weight
365.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.99
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
18.94kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-67.71kcal/mol
Minimised FF energy
-86.66kcal/mol
SASA & burial
✓ computed
SASA (unbound)
580.5Ų
Total solvent-accessible surface area of free ligand
BSA total
455.9Ų
Buried surface area upon binding
BSA apolar
390.4Ų
Hydrophobic contacts buried
BSA polar
65.5Ų
Polar contacts buried
Fraction buried
78.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
85.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1615.3Ų
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
2179.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1071.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)