FAIRMol

Z49605089

ID 1487

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (20)
2D structure

SMILES: Cc1ncc(CO)c(/C=N\NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1O

Formula: C19H22N4O5S | MW: 418.47500000000025

LogP: 1.13632 | TPSA: 132.19

HBA/HBD: 7/3 | RotB: 6

InChIKey: LFHHKSCBFQDXTK-NHDPSOOVSA-N

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) Proline-like ring Sulfonamide bioisostere H-bond acceptor N ×3 H-bond acceptor O ×3 H-bond donor ×3 Gatekeeper aromatic Metal chelator

Functional group

Carbonyl Amide Alcohol Phenol Sulfonamide Imine

Ring system

Benzene Pyridine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.999909-
DOCK_BASE_INTER_RANK-0.774686-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID17-
DOCK_FINAL_RANK5.608997-
DOCK_FINAL_RANK5.925649-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER951-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER141-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.648937-
DOCK_MAX_CLASH_OVERLAP0.655087-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT10-
DOCK_PRE_RANK4.080058-
DOCK_PRE_RANK5.055061-
DOCK_PRIMARY_POSE_ID12654-
DOCK_PRIMARY_POSE_ID46771-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T19-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174-
DOCK_RESIDUE_CONTACTSC:ALA365;C:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE367;C:PRO336;C:SER14;C:THR335;C:THR51-
DOCK_SCAFFOLDO=C(NN=Cc1ccncc1)c1cccc(S(=O)(=O)N2CCCC2)c1-
DOCK_SCAFFOLDO=C(NN=Cc1ccncc1)c1cccc(S(=O)(=O)N2CCCC2)c1-
DOCK_SCORE-25.772800-
DOCK_SCORE-20.676400-
DOCK_SCORE_INTER-28.997400-
DOCK_SCORE_INTER-22.465900-
DOCK_SCORE_INTER_KCAL-6.925913-
DOCK_SCORE_INTER_KCAL-5.365890-
DOCK_SCORE_INTER_NORM-0.999909-
DOCK_SCORE_INTER_NORM-0.774686-
DOCK_SCORE_INTRA3.224520-
DOCK_SCORE_INTRA1.789520-
DOCK_SCORE_INTRA_KCAL0.770164-
DOCK_SCORE_INTRA_KCAL0.427420-
DOCK_SCORE_INTRA_NORM0.111190-
DOCK_SCORE_INTRA_NORM0.061708-
DOCK_SCORE_KCAL-6.155730-
DOCK_SCORE_KCAL-4.938475-
DOCK_SCORE_NORM-0.888719-
DOCK_SCORE_NORM-0.712978-
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_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T19_top1000.sdf-
DOCK_SOURCE_FORMULAC19H22N4O5S-
DOCK_SOURCE_FORMULAC19H22N4O5S-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_LOGP1.136320-
DOCK_SOURCE_LOGP1.136320-
DOCK_SOURCE_MW418.475000-
DOCK_SOURCE_MW418.475000-
DOCK_SOURCE_NAMEZ49605089-
DOCK_SOURCE_NAMEZ49605089-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA132.190000-
DOCK_SOURCE_TPSA132.190000-
DOCK_STRAIN_DELTA37.482316-
DOCK_STRAIN_DELTA26.509789-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT07-
DOCK_TARGETT19-
EXACT_MASS418.131090804Da
FORMULAC19H22N4O5S-
HBA7-
HBD3-
LOGP1.13632-
MOL_WEIGHT418.47500000000025g/mol
QED_SCORE0.47598219008209025-
ROTATABLE_BONDS6-
TPSA132.19A^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
T07 T07 dockmulti_91311c650f2e_T07 10
native pose available
 5.608996817893494 -25.7728 12 0.63 - Best pose
T19 T19 dockmulti_91311c650f2e_T19 10
native pose available
 5.925648572679045 -20.6764 8 0.30 - Best pose
T07 — T07 10 poses · report dockmulti_91311c650f2e_T07
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
2216 5.608996817893494 -0.999909 -25.7728 11 12 12 0.63 0.67 0.60 0.80 - no geometry warning; 10 clashes; 9 protein contact clashes; high strain Δ 37.5 Open pose
2213 6.733353378878111 -0.748892 -17.1013 3 15 12 0.63 0.17 0.20 0.40 - no geometry warning; 9 clashes; 14 protein contact clashes; high strain Δ 33.1 Open pose
2214 6.245155679169779 -0.978225 -25.5438 3 13 13 0.68 0.33 0.40 0.40 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 29.5 Open pose
2218 6.704826876013939 -1.00668 -28.0605 6 15 15 0.79 0.17 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 44.0 Open pose
2215 8.333716775367618 -0.751101 -22.4148 4 15 12 0.63 0.00 0.00 0.20 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 22.6 Open pose
2217 8.355461292151967 -0.729575 -25.5553 3 16 15 0.79 0.17 0.20 0.40 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 39.1 Open pose
2221 9.22332140547826 -0.735198 -23.9957 3 13 11 0.58 0.17 0.20 0.40 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 40.7 Open pose
2222 10.042156677776184 -1.0426 -34.1478 7 16 12 0.63 0.50 0.40 0.40 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 38.8 Open pose
2220 11.276127810295833 -1.05759 -31.0616 5 16 12 0.63 0.50 0.40 0.40 - yes excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 48.1 Open pose
2219 16.490180599913682 -0.882953 -24.759 6 18 13 0.68 0.33 0.40 0.80 - yes excluded; geometry warning; 11 clashes; 4 protein clashes; high strain Δ 39.9 Open pose
T19 — T19 10 poses · report dockmulti_91311c650f2e_T19
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
2038 5.925648572679045 -0.774686 -20.6764 9 16 8 0.30 0.00 0.00 0.00 - no geometry warning; 7 clashes; 14 protein contact clashes; high strain Δ 26.5 Open pose
2040 6.261918051144163 -0.877408 -23.3577 10 18 8 0.30 0.00 0.00 0.00 - no geometry warning; 9 clashes; 14 protein contact clashes; high strain Δ 27.7 Open pose
2041 7.676231572011049 -1.07649 -31.9899 6 21 8 0.30 0.08 0.20 0.25 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 41.4 Open pose
2042 7.795629816735927 -0.85266 -28.3542 8 16 7 0.26 0.08 0.20 0.25 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 40.2 Open pose
2046 8.639476441582932 -0.743484 -23.0852 7 12 8 0.30 0.00 0.20 0.50 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 41.3 Open pose
2039 9.162871821127412 -1.17956 -30.0286 7 21 8 0.30 0.08 0.40 0.25 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 31.3 Open pose
2045 9.33159749149705 -1.03622 -30.4265 11 20 9 0.33 0.17 0.40 0.25 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 42.2 Open pose
2037 10.339874597865357 -1.00417 -26.2492 10 21 8 0.30 0.08 0.20 0.25 - yes excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 32.7 Open pose
2043 10.385321030019924 -1.07269 -31.0979 7 21 9 0.33 0.08 0.20 0.25 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 38.5 Open pose
2044 10.53473013675572 -0.859783 -22.1977 13 17 8 0.30 0.00 0.40 0.50 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 53.6 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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