FAIRMol

Z1174043708

ID 1073

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (4)
2D structure

SMILES: C[C@H](Cn1ccnc1)NC(=O)[C@H]1C[C@H]1c1cccc(Cl)c1Cl

Formula: C16H17Cl2N3O | MW: 338.23800000000006

LogP: 3.498300000000002 | TPSA: 46.92

HBA/HBD: 2/1 | RotB: 5

InChIKey: BEMXXTPYKJVZSJ-WXHSDQCUSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Amide Secondary amine Chlorine ×2

Ring system

Benzene Cyclopropane
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.862048-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENT_ID4-
DOCK_FINAL_RANK2.886604-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.608548-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK2.795438-
DOCK_PRIMARY_POSE_ID10220-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T06-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG59;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR86;A:TYR166;A:VAL32;A:VAL33-
DOCK_SCAFFOLDO=C(NCCn1ccnc1)C1CC1c1ccccc1-
DOCK_SCORE-15.677300-
DOCK_SCORE_INTER-18.965100-
DOCK_SCORE_INTER_KCAL-4.529738-
DOCK_SCORE_INTER_NORM-0.862048-
DOCK_SCORE_INTRA3.287770-
DOCK_SCORE_INTRA_KCAL0.785271-
DOCK_SCORE_INTRA_NORM0.149444-
DOCK_SCORE_KCAL-3.744460-
DOCK_SCORE_NORM-0.712604-
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_T06_top1000.sdf-
DOCK_SOURCE_FORMULAC16H17Cl2N3O-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_LOGP3.498300-
DOCK_SOURCE_MW338.238000-
DOCK_SOURCE_NAMEZ1174043708-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA46.920000-
DOCK_STRAIN_DELTA13.519438-
DOCK_STRAIN_OK1-
DOCK_TARGETT06-
EXACT_MASS337.07486752400007Da
FORMULAC16H17Cl2N3O-
HBA2-
HBD1-
LOGP3.498300000000002-
MOL_WEIGHT338.23800000000006g/mol
QED_SCORE0.9070400467915962-
ROTATABLE_BONDS5-
TPSA46.92A^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
T06 T06 dockmulti_91311c650f2e_T06 4
native pose available
 2.8866040918969325 -15.6773 14 0.67 - Best pose
T06 — T06 4 poses · report dockmulti_91311c650f2e_T06
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
1641 2.8866040918969325 -0.862048 -15.6773 0 15 14 0.67 0.00 0.00 0.00 - no geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 13.5 Open pose
1643 53.67542344811532 -1.07893 -19.0765 3 16 14 0.67 0.00 0.00 0.00 - no geometry warning; 6 clashes; 11 protein contact clashes; moderate strain Δ 16.2 Open pose
1642 54.2011491084969 -0.902964 -16.0651 0 16 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 12.8 Open pose
1644 55.763341054943865 -0.929501 -19.3029 0 17 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 6 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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