FAIRMol

Z49604116

ID 1902

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (28)
2D structure

SMILES: CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)c1

Formula: C18H21N3O6S | MW: 407.4480000000002

LogP: 1.5978000000000003 | TPSA: 139.53

HBA/HBD: 7/4 | RotB: 7

InChIKey: GFKPOHYPSCNWCD-YBFXNURJSA-N

Recognized patterns

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

Bio motif

Catechol ×2 Resorcinol Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×3 H-bond donor ×4 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Phenol ×3 Sulfonamide Imine

Ring system

Benzene ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.671169-
DOCK_BASE_INTER_RANK-0.644862-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID12-
DOCK_FINAL_RANK4.701502-
DOCK_FINAL_RANK6.081579-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:GLU431-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS901-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:PRO931-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.614459-
DOCK_MAX_CLASH_OVERLAP0.614916-
DOCK_POSE_COUNT14-
DOCK_POSE_COUNT14-
DOCK_PRE_RANK3.901755-
DOCK_PRE_RANK5.038119-
DOCK_PRIMARY_POSE_ID16646-
DOCK_PRIMARY_POSE_ID29535-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ARG97;B:GLU43;B:ILE45;B:LEU94;B:LYS57;B:LYS90;B:LYS95;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:PRO93;B:SER44;B:SER86;B:THR83;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG242;A:ARG337;A:ASN20;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:SER282;A:THR21;A:THR241-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccccc1-
DOCK_SCORE-21.050200-
DOCK_SCORE-19.331300-
DOCK_SCORE_INTER-18.792700-
DOCK_SCORE_INTER-18.056100-
DOCK_SCORE_INTER_KCAL-4.488561-
DOCK_SCORE_INTER_KCAL-4.312627-
DOCK_SCORE_INTER_NORM-0.671169-
DOCK_SCORE_INTER_NORM-0.644862-
DOCK_SCORE_INTRA-2.257490-
DOCK_SCORE_INTRA-1.275220-
DOCK_SCORE_INTRA_KCAL-0.539192-
DOCK_SCORE_INTRA_KCAL-0.304581-
DOCK_SCORE_INTRA_NORM-0.080625-
DOCK_SCORE_INTRA_NORM-0.045544-
DOCK_SCORE_KCAL-5.027756-
DOCK_SCORE_KCAL-4.617204-
DOCK_SCORE_NORM-0.751794-
DOCK_SCORE_NORM-0.690405-
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_T14_top1000.sdf-
DOCK_SOURCE_FORMULAC18H21N3O6S-
DOCK_SOURCE_FORMULAC18H21N3O6S-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP1.597800-
DOCK_SOURCE_LOGP1.597800-
DOCK_SOURCE_MW407.448000-
DOCK_SOURCE_MW407.448000-
DOCK_SOURCE_NAMEZ49604116-
DOCK_SOURCE_NAMEZ49604116-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA139.530000-
DOCK_SOURCE_TPSA139.530000-
DOCK_STRAIN_DELTA25.329112-
DOCK_STRAIN_DELTA29.390998-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT09-
DOCK_TARGETT14-
EXACT_MASS407.115106392Da
FORMULAC18H21N3O6S-
HBA7-
HBD4-
LOGP1.5978000000000003-
MOL_WEIGHT407.4480000000002g/mol
QED_SCORE0.31223463509692034-
ROTATABLE_BONDS7-
TPSA139.53A^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
T09 T09 dockmulti_91311c650f2e_T09 14
native pose available
 4.701501581350803 -21.0502 12 0.57 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 14
native pose available
 6.081578596460454 -19.3313 9 0.60 - Best pose
T09 — T09 14 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
1449 4.701501581350803 -0.671169 -21.0502 5 17 12 0.57 0.00 0.00 0.00 - no geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 25.3 Open pose
1447 5.721988303199122 -0.764352 -14.9988 6 13 10 0.48 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 34.6 Open pose
1453 6.249740913768075 -0.866814 -25.9956 3 18 17 0.81 0.29 0.17 0.17 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 34.8 Open pose
1456 6.314271190683269 -0.770488 -22.9316 7 15 12 0.57 0.29 0.17 0.17 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 39.0 Open pose
1451 6.574784462767337 -0.745089 -21.8662 7 14 10 0.48 0.14 0.17 0.17 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 29.1 Open pose
1450 7.456418831026493 -0.84707 -18.21 7 15 11 0.52 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 39.2 Open pose
1458 7.78235145473772 -0.750079 -29.2065 9 19 14 0.67 0.14 0.17 0.17 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 36.5 Open pose
1459 7.790865143684986 -0.687858 -23.812 6 14 12 0.57 0.29 0.17 0.17 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 52.7 Open pose
1455 7.868611368585377 -0.73491 -18.9385 5 15 12 0.57 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 29.1 Open pose
1460 8.069924838399531 -0.77839 -29.7327 10 15 12 0.57 0.29 0.17 0.17 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 39.1 Open pose
1448 9.092343242322228 -0.928563 -24.6787 6 19 14 0.67 0.00 0.17 0.17 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 44.6 Open pose
1454 9.744099758737427 -0.892809 -29.3201 6 19 14 0.67 0.00 0.17 0.17 - yes excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 49.7 Open pose
1452 11.117849906310253 -0.729961 -17.8452 7 16 12 0.57 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 41.6 Open pose
1457 11.784489775388437 -0.642327 -21.2426 12 17 13 0.62 0.14 0.17 0.17 - yes excluded; geometry warning; 8 clashes; 4 protein clashes; high strain Δ 45.2 Open pose
T14 — T14 14 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
1514 6.081578596460454 -0.644862 -19.3313 7 11 9 0.60 0.17 0.20 0.20 - no geometry warning; 9 clashes; 12 protein contact clashes; high strain Δ 29.4 Open pose
1522 6.6529759780469835 -0.699609 -22.4431 11 14 7 0.47 0.17 0.20 0.20 - no geometry warning; 8 clashes; 10 protein contact clashes; high strain Δ 51.4 Open pose
1515 6.637634298002913 -0.745278 -18.4564 10 15 8 0.53 0.17 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 30.2 Open pose
1516 7.811942968827148 -0.61377 -18.5344 12 17 10 0.67 0.33 0.40 0.40 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 44.4 Open pose
1510 8.084119888489948 -0.780646 -20.7978 7 10 6 0.40 0.17 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 37.9 Open pose
1512 8.299983205204363 -0.679568 -21.0368 12 16 9 0.60 0.17 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 32.4 Open pose
1518 8.379791960840857 -0.692389 -15.4358 11 9 7 0.47 0.17 0.20 0.40 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 44.6 Open pose
1523 8.899550094817002 -0.696147 -25.4504 8 11 7 0.47 0.17 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 54.2 Open pose
1517 9.004609803785135 -0.829074 -25.2822 11 15 9 0.60 0.17 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 39.1 Open pose
1511 9.784917949001635 -0.770566 -13.9681 12 15 6 0.40 0.33 0.40 0.40 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 41.7 Open pose
1513 9.787237559037825 -0.649747 -21.406 6 13 6 0.40 0.17 0.20 0.40 - yes excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 27.9 Open pose
1519 9.896696431464363 -0.9842 -26.6114 9 14 9 0.60 0.17 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 45.6 Open pose
1521 11.59550135735556 -0.65591 -24.4817 12 16 9 0.60 0.33 0.40 0.40 - yes excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 49.6 Open pose
1520 11.598831542415063 -0.590377 -16.595 8 13 7 0.47 0.00 0.40 0.60 - yes excluded; geometry warning; 7 clashes; 4 protein clashes; high strain Δ 47.0 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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