FAIRMol

ulfkktlib_2878

ID 1253

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

SMILES: NNC(=O)[C@H](NC(=O)c1ccccc1)c1[nH+]ccc2ccccc12

Formula: C18H17N4O2+ | MW: 321.36

LogP: 1.1148999999999998 | TPSA: 98.36

HBA/HBD: 3/3 | RotB: 4

InChIKey: ALDCUXFGOGFOKE-MRXNPFEDSA-O

Recognized patterns

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

Bio motif

Peptide backbone Hinge binder (C=O-NH) ×2 Hinge binder (NH-C=O) ×2 H-bond acceptor N H-bond acceptor O ×2 H-bond donor ×4 Gatekeeper aromatic ×2 Ionizable base Metal chelator ×2 Retro-amide

Functional group

Carbonyl ×2 Amide ×2 Secondary amine Hydrazine

Ring system

Benzene ×2 Pyridine Isoquinoline
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.925430-
DOCK_BASE_INTER_RANK-0.935883-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK7.571520-
DOCK_FINAL_RANK3.848267-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY661-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR691-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.679052-
DOCK_MAX_CLASH_OVERLAP0.610172-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK4.173351-
DOCK_PRE_RANK3.188013-
DOCK_PRIMARY_POSE_ID9160-
DOCK_PRIMARY_POSE_ID37469-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T06-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:THR86;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA67;A:ALA90;A:GLY215;A:GLY66;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TYR210;A:TYR69;A:VAL88-
DOCK_SCAFFOLDO=C(NCc1[nH+]ccc2ccccc12)c1ccccc1-
DOCK_SCAFFOLDO=C(NCc1[nH+]ccc2ccccc12)c1ccccc1-
DOCK_SCORE-20.181200-
DOCK_SCORE-22.523300-
DOCK_SCORE_INTER-22.210300-
DOCK_SCORE_INTER-22.461200-
DOCK_SCORE_INTER_KCAL-5.304841-
DOCK_SCORE_INTER_KCAL-5.364768-
DOCK_SCORE_INTER_NORM-0.925430-
DOCK_SCORE_INTER_NORM-0.935883-
DOCK_SCORE_INTRA2.029060-
DOCK_SCORE_INTRA-0.062111-
DOCK_SCORE_INTRA_KCAL0.484633-
DOCK_SCORE_INTRA_KCAL-0.014835-
DOCK_SCORE_INTRA_NORM0.084544-
DOCK_SCORE_INTRA_NORM-0.002588-
DOCK_SCORE_KCAL-4.820199-
DOCK_SCORE_KCAL-5.379600-
DOCK_SCORE_NORM-0.840885-
DOCK_SCORE_NORM-0.938471-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
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_T06_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC18H17N4O2+-
DOCK_SOURCE_FORMULAC18H17N4O2+-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP1.114900-
DOCK_SOURCE_LOGP1.114900-
DOCK_SOURCE_MW321.360000-
DOCK_SOURCE_MW321.360000-
DOCK_SOURCE_NAMEulfkktlib_2878-
DOCK_SOURCE_NAMEulfkktlib_2878-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA98.360000-
DOCK_SOURCE_TPSA98.360000-
DOCK_STRAIN_DELTA68.636139-
DOCK_STRAIN_DELTA23.004227-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT06-
DOCK_TARGETT16-
EXACT_MASS321.13460220409Da
FORMULAC18H17N4O2+-
HBA3-
HBD3-
LOGP1.1148999999999998-
MOL_WEIGHT321.36g/mol
QED_SCORE0.3813103947604967-
ROTATABLE_BONDS4-
TPSA98.36A^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
T16 T16 dockmulti_91311c650f2e_T16 4
native pose available
 3.848266717242024 -22.5233 7 0.58 - Best pose
T06 T06 dockmulti_91311c650f2e_T06 2
native pose available
 7.571519655633245 -20.1812 14 0.67 - Best pose
T16 — T16 4 poses · report dockmulti_91311c650f2e_T16
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
2828 3.848266717242024 -0.935883 -22.5233 4 15 7 0.58 - - - - no geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 23.0 Open pose
2827 5.403485596155639 -1.21106 -28.0515 9 14 7 0.58 - - - - no geometry warning; 11 clashes; 8 protein contact clashes; high strain Δ 41.7 Open pose
2826 5.680054710188459 -0.940256 -22.5484 3 14 7 0.58 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 27.0 Open pose
2825 6.524694622836874 -1.12533 -26.7209 6 14 7 0.58 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 20.5 Open pose
T06 — T06 2 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
581 7.571519655633245 -0.92543 -20.1812 1 16 14 0.67 0.00 0.00 0.00 - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 68.6 Open pose
580 11.12383492855379 -0.993582 -23.8904 7 17 15 0.71 0.40 0.25 0.25 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 36.1 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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