FAIRMol

Z56784540

ID 2486

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

SMILES: O=C(N[C@H](Cc1c[nH]c2ccccc12)/C(O)=N/N=C/c1cccc2ccccc12)c1cccs1

Formula: C27H22N4O2S | MW: 466.56600000000014

LogP: 5.714300000000004 | TPSA: 89.84

HBA/HBD: 4/3 | RotB: 7

InChIKey: IZPIXNBGKAOSQJ-FNLZXBKISA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Hinge binder (NH-C=O) Clear highlight

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×3 Metal chelator ×2

Functional group

Carbonyl Amide Secondary amine Imine ×2

Ring system

Benzene ×3 Indole Pyrrole Thiophene Naphthalene Isoindole
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.602676-
DOCK_BASE_INTER_RANK-0.604005-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK5.678814-
DOCK_FINAL_RANK4.226496-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS571-
DOCK_IFP::A:FAD5011-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY2401-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:LYS601-
DOCK_IFP::A:LYS611-
DOCK_IFP::A:PHE3671-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PRO3361-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.635400-
DOCK_MAX_CLASH_OVERLAP0.607183-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK4.433205-
DOCK_PRE_RANK3.643109-
DOCK_PRIMARY_POSE_ID30506-
DOCK_PRIMARY_POSE_ID44521-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ARG50;A:ASP243;A:ASP385;A:ASP47;A:GLU384;A:GLY240;A:LEU339;A:LYS51;A:PHE383;A:SER282;A:THR241;A:VAL336-
DOCK_RESIDUE_CONTACTSA:CYS52;A:CYS57;A:FAD501;A:GLU18;A:ILE106;A:ILE339;A:LEU17;A:LYS60;A:LYS61;A:PHE367;A:PRO336;A:SER109;A:SER14;A:THR335;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDO=C(NC(C=NN=Cc1cccc2ccccc12)Cc1c[nH]c2ccccc12)c1cccs1-
DOCK_SCAFFOLDO=C(NC(Cc1c[nH]c2ccccc12)C(=O)NN=Cc1cccc2ccccc12)c1cccs1-
DOCK_SCORE-18.419600-
DOCK_SCORE-19.807800-
DOCK_SCORE_INTER-20.491000-
DOCK_SCORE_INTER-20.536200-
DOCK_SCORE_INTER_KCAL-4.894193-
DOCK_SCORE_INTER_KCAL-4.904989-
DOCK_SCORE_INTER_NORM-0.602676-
DOCK_SCORE_INTER_NORM-0.604005-
DOCK_SCORE_INTRA2.070760-
DOCK_SCORE_INTRA0.728343-
DOCK_SCORE_INTRA_KCAL0.494593-
DOCK_SCORE_INTRA_KCAL0.173962-
DOCK_SCORE_INTRA_NORM0.060905-
DOCK_SCORE_INTRA_NORM0.021422-
DOCK_SCORE_KCAL-4.399448-
DOCK_SCORE_KCAL-4.731014-
DOCK_SCORE_NORM-0.541754-
DOCK_SCORE_NORM-0.582583-
DOCK_SCORE_RESTR0.000577-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000017-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC27H22N4O2S-
DOCK_SOURCE_FORMULAC27H22N4O2S-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP5.714300-
DOCK_SOURCE_LOGP4.874000-
DOCK_SOURCE_MW466.566000-
DOCK_SOURCE_MW466.566000-
DOCK_SOURCE_NAMEZ56784540-
DOCK_SOURCE_NAMEZ56784540-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA89.840000-
DOCK_SOURCE_TPSA86.350000-
DOCK_STRAIN_DELTA32.760147-
DOCK_STRAIN_DELTA21.723112-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT14-
DOCK_TARGETT18-
EXACT_MASS466.146346944Da
FORMULAC27H22N4O2S-
HBA4-
HBD3-
LOGP5.714300000000004-
MOL_WEIGHT466.56600000000014g/mol
QED_SCORE0.16279359580668318-
ROTATABLE_BONDS7-
TPSA89.84A^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
T18 T18 dockmulti_91311c650f2e_T18 8
native pose available
 4.226495787065029 -19.8078 8 0.62 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 4
native pose available
 5.6788137833923855 -18.4196 8 0.53 - Best pose
T18 — T18 8 poses · report dockmulti_91311c650f2e_T18
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
2434 4.226495787065029 -0.604005 -19.8078 2 17 8 0.62 - - - - no geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 21.7 Open pose
2440 4.508882798240068 -0.507312 -17.5144 3 8 8 0.62 - - - - no geometry warning; 10 clashes; 5 protein contact clashes; high strain Δ 32.1 Open pose
2436 4.585110714641653 -0.569846 -16.4685 4 11 9 0.69 - - - - no geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 24.3 Open pose
2437 5.266890635350754 -0.510173 -18.7039 3 10 9 0.69 - - - - no geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 41.5 Open pose
2441 5.6707502055183605 -0.521822 -11.8527 1 14 11 0.85 - - - - no geometry warning; 11 clashes; 8 protein contact clashes; high strain Δ 32.6 Open pose
2438 5.781781398996184 -0.610572 -17.1642 3 17 8 0.62 - - - - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 29.9 Open pose
2435 54.677154094743656 -0.554366 -15.5913 2 14 9 0.69 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
2439 55.0147828672687 -0.624245 -25.5863 7 13 9 0.69 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
T14 — T14 4 poses · report dockmulti_91311c650f2e_T14
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
2485 5.6788137833923855 -0.602676 -18.4196 5 14 8 0.53 0.33 0.40 0.40 - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 32.8 Open pose
2487 7.57412448700486 -0.620675 -16.9623 2 13 7 0.47 0.17 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 32.6 Open pose
2486 9.96741726767635 -0.537411 -19.0972 10 14 8 0.53 0.50 0.60 0.60 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 40.8 Open pose
2488 58.94534339395345 -0.545638 -14.1779 9 13 7 0.47 0.17 0.20 0.20 - yes excluded; geometry warning; 12 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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