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 mixed
SASA done
Strain ΔE
17.2 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.48, Jaccard 0.38, H-bond role recall 0.17
Reason: no major geometry red flags detected
4 protein-contact clashes
4 intramolecular clashes
EcoTox / ADMET
In-silico prediction only
Fish LC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Daphnia EC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Algae IC₅₀
Cat. 3 — Harmful (10–100 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 (-1.577 kcal/mol/HA)
✓ Good fit quality (FQ -12.01)
✓ Good H-bonds (4 bonds)
✓ Deep burial (90% SASA buried)
✓ Lipophilic contacts well-matched (87%)
✗ Moderate strain (17.2 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-25.237
kcal/mol
LE
-1.577
kcal/mol/HA
Fit Quality
-12.01
FQ (Leeson)
HAC
16
heavy atoms
MW
281
Da
LogP
2.43
cLogP
Final rank
2.6549
rank score
Inter norm
-1.604
normalised
Contacts
15
H-bonds 7
Interaction summary
HBD 2
HBA 2
HY 8
PI 2
CLASH 4
Interaction summary
HBD 2
HBA 2
HY 8
PI 2
CLASH 4
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 3.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
| Name | 3CL9 | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
NDP301
ALA32
ARG97
ASP52
GLY157
ILE45
LEU94
LYS57
MET53
PHE55
PHE56
PHE91
PRO88
SER86
THR180
THR83
TYR162
VAL156
VAL30
VAL31
VAL87
| ||
| Current overlap | 10 | Native recall | 0.48 |
| Jaccard | 0.38 | RMSD | - |
| HB strict | 0 | Strict recall | 0.00 |
| HB same residue+role | 1 | HB role recall | 0.17 |
| HB same residue | 1 | HB residue recall | 0.17 |
Protein summary
511 residues
| Protein target | T09 | Atoms | 8170 |
|---|---|---|---|
| Residues | 511 | Chains | 2 |
| Residue summary | LEU:1064; ARG:840; LYS:572; GLU:570; VAL:528; PHE:460; ILE:456; ALA:440; PRO:420; THR:406; TYR:357; ASP:312; GLN:289; ASN:238; SER:231; GLY:224 | ||
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:NDP301
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 563 | 2.2132507167420283 | -1.58501 | -23.8341 | 11 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 565 | 2.3139888266852537 | -1.56372 | -23.7357 | 10 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 579 | 2.573879409494404 | -1.51926 | -23.9019 | 7 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 565 | 2.6548680239398634 | -1.60398 | -25.2366 | 7 | 15 | 10 | 0.48 | 0.17 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-25.237kcal/mol
Ligand efficiency (LE)
-1.5773kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-12.006
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
16HA
Physicochemical properties
Molecular weight
281.1Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.43
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
17.20kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
41.89kcal/mol
Minimised FF energy
24.69kcal/mol
SASA & burial
✓ computed
SASA (unbound)
458.9Ų
Total solvent-accessible surface area of free ligand
BSA total
412.7Ų
Buried surface area upon binding
BSA apolar
359.0Ų
Hydrophobic contacts buried
BSA polar
53.7Ų
Polar contacts buried
Fraction buried
90.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
87.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3140.9Ų
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
4428.5Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1692.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)