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 strong
SASA done
Strain ΔE
13.1 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.58, Jaccard 0.52, H-bond role recall 0.29
Reason: no major geometry red flags detected
1 protein-contact 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 (-1.393 kcal/mol/HA)
✓ Good fit quality (FQ -11.42)
✓ Strong H-bond network (8 bonds)
✓ Deep burial (82% SASA buried)
✗ Moderate strain (13.1 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-26.462
kcal/mol
LE
-1.393
kcal/mol/HA
Fit Quality
-11.42
FQ (Leeson)
HAC
19
heavy atoms
MW
292
Da
LogP
2.64
cLogP
Final rank
2.4572
rank score
Inter norm
-1.446
normalised
Contacts
13
H-bonds 8
Interaction summary
HBD 1
HBA 7
HY 1
PI 2
CLASH 1
Interaction summary
HBD 1
HBA 7
HY 1
PI 2
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
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: strict.
| Name | 1F3T | Contacts | 19 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA111
ALA67
ARG154
ARG277
ASP332
ASP88
CYS70
GLU274
GLY236
GLY237
GLY276
HIS197
LYS69
PHE238
PRO275
SER200
TYR278
TYR331
TYR389
| ||
| Current overlap | 11 | Native recall | 0.58 |
| Jaccard | 0.52 | RMSD | - |
| HB strict | 4 | Strict recall | 0.44 |
| HB same residue+role | 2 | HB role recall | 0.29 |
| HB same residue | 2 | HB residue recall | 0.29 |
Protein summary
411 residues
| Protein target | T13 | Atoms | 6340 |
|---|---|---|---|
| Residues | 411 | Chains | 1 |
| Residue summary | VAL:624; LEU:551; LYS:506; ARG:480; PHE:460; ILE:418; ASP:348; GLU:332; THR:322; TYR:315; PRO:308; ALA:290; SER:264; GLY:224; ASN:210; GLN:170 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 637 | -0.12491101091613598 | -1.50432 | -29.0327 | 2 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 624 | 0.859553254517949 | -1.84028 | -30.5415 | 8 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 645 | 1.3544903360149785 | -1.49695 | -26.5081 | 10 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 644 | 1.6425695927885842 | -1.20951 | -21.2053 | 7 | 13 | 1 | 0.05 | 0.00 | - | no | Open |
| 638 | 2.036705655377867 | -1.58228 | -28.5129 | 11 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 644 | 2.4572488566700317 | -1.44642 | -26.4617 | 8 | 13 | 11 | 0.58 | 0.29 | - | no | Current |
| 632 | 2.5202235143508624 | -1.84946 | -32.4157 | 10 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 641 | 5.406612215688473 | -1.36205 | -24.0266 | 14 | 16 | 0 | 0.00 | 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
-26.462kcal/mol
Ligand efficiency (LE)
-1.3927kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-11.416
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
19HA
Physicochemical properties
Molecular weight
292.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.64
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
13.10kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
42.39kcal/mol
Minimised FF energy
29.29kcal/mol
SASA & burial
✓ computed
SASA (unbound)
465.8Ų
Total solvent-accessible surface area of free ligand
BSA total
383.7Ų
Buried surface area upon binding
BSA apolar
209.4Ų
Hydrophobic contacts buried
BSA polar
174.3Ų
Polar contacts buried
Fraction buried
82.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
54.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2323.7Ų
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
3461.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1384.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)