FAIRMol

Z49976331

ID 201

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (12)
2D structure

SMILES: C[C@@]1(c2ccc(OC(F)F)cc2)N=C(O)N(/N=C\c2c(O)ccc3ccccc23)C1=O

Formula: C22H17F2N3O4 | MW: 425.391

LogP: 4.152300000000003 | TPSA: 94.72000000000001

HBA/HBD: 5/2 | RotB: 5

InChIKey: SQJLJCPOOCTJPX-KWNLIYPVSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Naphthalene Clear highlight

Bio motif

N-Methyl amide H-bond acceptor N ×3 H-bond acceptor O ×2 H-bond donor ×2 Gatekeeper aromatic ×3 Metal chelator ×3

Functional group

Carbonyl Amide Phenol Lactam Fluorine ×2 Difluoromethyl Amidine Aryl ether Imine ×2 Ether

Ring system

Benzene ×3 Naphthalene
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.637648-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENT_ID1-
DOCK_FINAL_RANK4.659490-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.619843-
DOCK_POSE_COUNT12-
DOCK_PRE_RANK3.877623-
DOCK_PRIMARY_POSE_ID3151-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_SCAFFOLDO=C1C(c2ccccc2)N=CN1N=Cc1cccc2ccccc12-
DOCK_SCORE-21.315600-
DOCK_SCORE_INTER-19.767100-
DOCK_SCORE_INTER_KCAL-4.721293-
DOCK_SCORE_INTER_NORM-0.637648-
DOCK_SCORE_INTRA-1.548510-
DOCK_SCORE_INTRA_KCAL-0.369855-
DOCK_SCORE_INTRA_NORM-0.049952-
DOCK_SCORE_KCAL-5.091146-
DOCK_SCORE_NORM-0.687600-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FORMULAC22H17F2N3O4-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP4.152300-
DOCK_SOURCE_MW425.391000-
DOCK_SOURCE_NAMEZ49976331-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA94.720000-
DOCK_STRAIN_DELTA25.031121-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
EXACT_MASS425.118712464Da
FORMULAC22H17F2N3O4-
HBA5-
HBD2-
LOGP4.152300000000003-
MOL_WEIGHT425.391g/mol
QED_SCORE0.6006289335592486-
ROTATABLE_BONDS5-
TPSA94.72000000000001A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T02 T02 dockmulti_91311c650f2e_T02 12
native pose available
 4.659490108673696 -21.3156 16 0.76 - Best pose
T02 — T02 12 poses · report dockmulti_91311c650f2e_T02
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
3151 4.659490108673696 -0.637648 -21.3156 2 18 16 0.76 0.00 0.00 0.00 - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 25.0 Open pose
3142 5.562727022591042 -0.806265 -25.2638 1 20 17 0.81 0.20 0.20 0.20 - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 32.4 Open pose
3153 5.586269427067821 -0.626767 -19.9707 2 17 13 0.62 0.00 0.00 0.00 - no geometry warning; 14 clashes; 8 protein contact clashes; high strain Δ 24.1 Open pose
3150 6.005449875317566 -0.7345 -26.0008 3 20 18 0.86 0.20 0.20 0.20 - no geometry warning; 14 clashes; 10 protein contact clashes; high strain Δ 24.5 Open pose
3149 6.028606612127717 -0.670796 -21.398 2 17 13 0.62 0.00 0.00 0.00 - no geometry warning; 13 clashes; 9 protein contact clashes; high strain Δ 30.7 Open pose
3143 6.67389038121394 -0.65005 -21.2745 1 17 16 0.76 0.00 0.00 0.00 - no geometry warning; 18 clashes; 9 protein contact clashes; high strain Δ 24.8 Open pose
3147 6.09793408903135 -0.734675 -24.1721 3 19 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 32.4 Open pose
3148 7.577431668140061 -0.692616 -24.2285 2 18 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 27.0 Open pose
3145 7.716317178959634 -0.697446 -20.0524 1 18 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 22.6 Open pose
3152 55.87331925906723 -0.814105 -26.5705 2 18 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
3146 56.67874933950633 -0.706187 -26.8768 3 14 11 0.52 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
3144 57.91198691223301 -0.83229 -28.4262 2 19 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose

Heterocycles & Functional Groups

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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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⚗ AI Structural Analysis

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