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 high
Native mixed
SASA done
Strain ΔE
16.1 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.50, Jaccard 0.30
Reason: no major geometry red flags detected
1 protein-contact clashes
47% of hydrophobic surface appears solvent-exposed (8/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET
GDS: UNSAFE
UL GreenDrugScore ML model
ECOscore
0.489
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.509
ADMET + ECO + DL
ADMETscore (GDS)
0.557
absorption · distr. · metab.
DLscore
0.437
drug-likeness
P(SAFE)
0.20
GDS classification
ADMET alerts (in-silico)
hERG Medium
Ames Clear
DILI Low
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.844 kcal/mol/HA)
✓ Good fit quality (FQ -7.97)
✓ Good H-bonds (4 bonds)
✓ Deep burial (73% SASA buried)
✓ Lipophilic contacts well-matched (70%)
✗ Moderate strain (16.1 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (5)
Score
-23.627
kcal/mol
LE
-0.844
kcal/mol/HA
Fit Quality
-7.97
FQ (Leeson)
HAC
28
heavy atoms
MW
423
Da
LogP
3.01
cLogP
Final rank
2.8002
rank score
Inter norm
-0.828
normalised
Contacts
14
H-bonds 7
Interaction summary
HBA 4
HY 5
PI 0
CLASH 1
Interaction summary
HBA 4
HY 5
PI 0
CLASH 1
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.
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 | 6RB5 | Contacts | 12 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA90
ARG74
GLY85
LEU73
LYS89
MET70
PHE83
PRO212
PRO213
SER86
SER87
VAL88
| ||
| Current overlap | 6 | Native recall | 0.50 |
| Jaccard | 0.30 | RMSD | - |
| HB strict | 0 | Strict recall | - |
| HB same residue+role | 0 | HB role recall | - |
| HB same residue | 0 | HB residue recall | - |
Protein summary
493 residues
| Protein target | T16 | Atoms | 7551 |
|---|---|---|---|
| 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:319; TYR:294; ASP:276; 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
A:FAD501
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 564 | 0.2606165720290231 | -0.851375 | -19.1246 | 1 | 18 | 0 | 0.00 | - | - | no | Open |
| 604 | 2.017880296289622 | -0.942887 | -23.1156 | 8 | 17 | 0 | 0.00 | - | - | no | Open |
| 588 | 2.800161622199816 | -0.827786 | -23.627 | 7 | 14 | 6 | 0.50 | - | - | no | Current |
| 577 | 3.516207547414806 | -0.874881 | -22.827 | 8 | 16 | 0 | 0.00 | - | - | no | Open |
| 590 | 3.76346030607736 | -1.07612 | -26.3854 | 10 | 26 | 0 | 0.00 | - | - | no | Open |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-23.627kcal/mol
Ligand efficiency (LE)
-0.8438kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.966
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
422.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.01
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
16.13kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-48.24kcal/mol
Minimised FF energy
-64.37kcal/mol
SASA & burial
✓ computed
SASA (unbound)
682.8Ų
Total solvent-accessible surface area of free ligand
BSA total
498.9Ų
Buried surface area upon binding
BSA apolar
351.1Ų
Hydrophobic contacts buried
BSA polar
147.9Ų
Polar contacts buried
Fraction buried
73.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
70.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3083.1Ų
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
4076.6Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1501.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)