FAIRMol

Z49606031

ID 1924

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

SMILES: O=S(=O)(c1cccc(/C(O)=N/N=C/c2ccc(O)c(O)c2)c1)N1CCCCC1

Formula: C19H21N3O5S | MW: 403.46000000000026

LogP: 2.6111000000000018 | TPSA: 122.78999999999999

HBA/HBD: 6/3 | RotB: 5

InChIKey: DAIUCFCXLZZLSR-DEDYPNTBSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

Catechol Sulfonamide bioisostere H-bond acceptor N ×3 H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator

Functional group

Phenol ×2 Sulfonamide Imine ×2

Ring system

Benzene ×2 Pipecolinyl ring
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.768255-
DOCK_BASE_INTER_RANK-0.832832-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK5.099758-
DOCK_FINAL_RANK4.701339-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NDP3011-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLU431-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.617260-
DOCK_MAX_CLASH_OVERLAP0.616066-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT10-
DOCK_PRE_RANK3.839880-
DOCK_PRE_RANK3.921071-
DOCK_PRIMARY_POSE_ID17593-
DOCK_PRIMARY_POSE_ID52653-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ARG97;B:GLU43;B:ILE45;B:LEU94;B:LYS57;B:LYS95;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:SER44;B:SER86;B:THR83;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG140;A:ARG141;A:ASN103;A:HIS102;A:MET98;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=S(=O)(c1cccc(C=NN=Cc2ccccc2)c1)N1CCCCC1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cccc(S(=O)(=O)N2CCCCC2)c1-
DOCK_SCORE-25.987200-
DOCK_SCORE-21.412100-
DOCK_SCORE_INTER-21.511100-
DOCK_SCORE_INTER-23.319300-
DOCK_SCORE_INTER_KCAL-5.137840-
DOCK_SCORE_INTER_KCAL-5.569722-
DOCK_SCORE_INTER_NORM-0.768255-
DOCK_SCORE_INTER_NORM-0.832832-
DOCK_SCORE_INTRA-4.476090-
DOCK_SCORE_INTRA1.907210-
DOCK_SCORE_INTRA_KCAL-1.069096-
DOCK_SCORE_INTRA_KCAL0.455529-
DOCK_SCORE_INTRA_NORM-0.159860-
DOCK_SCORE_INTRA_NORM0.068115-
DOCK_SCORE_KCAL-6.206939-
DOCK_SCORE_KCAL-5.114194-
DOCK_SCORE_NORM-0.928116-
DOCK_SCORE_NORM-0.764718-
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_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC19H21N3O5S-
DOCK_SOURCE_FORMULAC19H21N3O5S-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP2.611100-
DOCK_SOURCE_LOGP2.036300-
DOCK_SOURCE_MW403.460000-
DOCK_SOURCE_MW403.460000-
DOCK_SOURCE_NAMEZ49606031-
DOCK_SOURCE_NAMEZ49606031-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA122.790000-
DOCK_SOURCE_TPSA119.300000-
DOCK_STRAIN_DELTA32.997976-
DOCK_STRAIN_DELTA25.004467-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT09-
DOCK_TARGETT21-
EXACT_MASS403.120191772Da
FORMULAC19H21N3O5S-
HBA6-
HBD3-
LOGP2.6111000000000018-
MOL_WEIGHT403.46000000000026g/mol
QED_SCORE0.30647069120382564-
ROTATABLE_BONDS5-
TPSA122.78999999999999A^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
T21 T21 dockmulti_91311c650f2e_T21 10
native pose available
 4.701338966859566 -21.4121 11 0.79 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 10
native pose available
 5.0997584798409274 -25.9872 12 0.57 - Best pose
T21 — T21 10 poses · report dockmulti_91311c650f2e_T21
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
2797 4.701338966859566 -0.832832 -21.4121 12 15 11 0.79 0.50 0.67 0.75 - no geometry warning; 9 clashes; 9 protein contact clashes; high strain Δ 25.0 Open pose
2802 5.088172093229025 -0.782602 -23.9112 9 16 13 0.93 0.25 0.33 0.50 - no geometry warning; 12 clashes; 8 protein contact clashes; high strain Δ 25.0 Open pose
2803 5.822547849352496 -0.757744 -21.1539 8 15 12 0.86 0.25 0.33 0.50 - yes excluded; geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 19.6 Open pose
2801 5.977307161332455 -0.675901 -19.0264 10 13 12 0.86 0.58 0.67 0.62 - yes excluded; geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 18.9 Open pose
2799 6.3829599630789655 -0.838767 -27.4693 14 15 13 0.93 0.58 0.67 0.62 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 36.3 Open pose
2806 7.449398072707062 -0.867156 -29.8358 9 12 11 0.79 0.33 0.33 0.38 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 37.6 Open pose
2800 8.207787052505624 -0.85212 -28.5697 14 17 13 0.93 0.50 0.67 0.75 - yes excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 26.8 Open pose
2804 8.608750892472484 -0.829818 -24.5475 10 17 13 0.93 0.50 0.67 0.62 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 23.4 Open pose
2805 8.77448668421347 -0.757947 -23.8274 8 13 13 0.93 0.50 0.56 0.75 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 30.9 Open pose
2798 8.860631246099556 -0.862327 -24.1329 11 13 11 0.79 0.42 0.33 0.50 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 21.6 Open pose
T09 — T09 10 poses · report dockmulti_91311c650f2e_T09
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
2396 5.0997584798409274 -0.768255 -25.9872 6 15 12 0.57 0.14 0.17 0.17 - no geometry warning; 11 clashes; 7 protein contact clashes; high strain Δ 33.0 Open pose
2394 6.013412769107251 -0.765047 -19.8898 4 15 11 0.52 0.29 0.17 0.17 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 23.8 Open pose
2393 6.0825038089061305 -0.948599 -23.616 7 16 12 0.57 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 33.7 Open pose
2389 7.020426812008211 -1.08371 -28.7108 8 13 8 0.38 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 29.6 Open pose
2391 8.341375437591976 -0.985294 -26.4358 8 14 9 0.43 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 40.7 Open pose
2388 8.413048117139285 -0.789932 -19.7992 5 15 11 0.52 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 24.7 Open pose
2397 9.452307819772649 -0.842919 -27.6908 4 17 12 0.57 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 33.6 Open pose
2395 9.908672051766976 -0.846907 -19.6208 6 15 11 0.52 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 23.1 Open pose
2390 10.553014038078835 -0.940987 -28.4766 8 15 12 0.57 0.29 0.17 0.17 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 33.7 Open pose
2392 11.077405968887174 -0.815255 -21.4037 12 18 14 0.67 0.29 0.33 0.33 - yes excluded; geometry warning; 10 clashes; 4 protein clashes; moderate strain Δ 18.1 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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