FAIRMol

Z56905026

ID 36

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (40)
2D structure

SMILES: COCC/[NH+]=c1/scc(-c2ccco2)n1/N=C\c1ccc(O)c(O)c1O

Formula: C17H18N3O5S+ | MW: 376.4140000000002

LogP: 0.4362999999999995 | TPSA: 114.32000000000002

HBA/HBD: 7/4 | RotB: 6

InChIKey: TVUAJMUUHUHLEM-OLHYDQNWSA-O

Recognized patterns

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

Bio motif

Catechol ×2 Resorcinol H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×4 Gatekeeper aromatic Ionizable base

Functional group

Phenol ×3 Imine Ether

Ring system

Benzene Furan Thiazole
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.767833-
DOCK_BASE_INTER_RANK-0.729444-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK2.997113-
DOCK_FINAL_RANK6.080961-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER601-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.609577-
DOCK_MAX_CLASH_OVERLAP0.606303-
DOCK_POSE_COUNT28-
DOCK_POSE_COUNT12-
DOCK_PRE_RANK1.975071-
DOCK_PRE_RANK4.261057-
DOCK_PRIMARY_POSE_ID2991-
DOCK_PRIMARY_POSE_ID34367-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:GLY214;B:GLY215;B:GLY66;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_SCAFFOLD[NH2+]=c1scc(-c2ccco2)n1N=Cc1ccccc1-
DOCK_SCAFFOLD[NH2+]=c1scc(-c2ccco2)n1N=Cc1ccccc1-
DOCK_SCORE-22.011900-
DOCK_SCORE-18.808500-
DOCK_SCORE_INTER-19.963700-
DOCK_SCORE_INTER-18.965500-
DOCK_SCORE_INTER_KCAL-4.768250-
DOCK_SCORE_INTER_KCAL-4.529834-
DOCK_SCORE_INTER_NORM-0.767833-
DOCK_SCORE_INTER_NORM-0.729444-
DOCK_SCORE_INTRA-2.048260-
DOCK_SCORE_INTRA0.156996-
DOCK_SCORE_INTRA_KCAL-0.489219-
DOCK_SCORE_INTRA_KCAL0.037498-
DOCK_SCORE_INTRA_NORM-0.078779-
DOCK_SCORE_INTRA_NORM0.006038-
DOCK_SCORE_KCAL-5.257454-
DOCK_SCORE_KCAL-4.492335-
DOCK_SCORE_NORM-0.846613-
DOCK_SCORE_NORM-0.723406-
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_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FORMULAC17H18N3O5S+-
DOCK_SOURCE_FORMULAC17H18N3O5S+-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP0.436300-
DOCK_SOURCE_LOGP0.436300-
DOCK_SOURCE_MW376.414000-
DOCK_SOURCE_MW376.414000-
DOCK_SOURCE_NAMEZ56905026-
DOCK_SOURCE_NAMEZ56905026-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA114.320000-
DOCK_SOURCE_TPSA114.320000-
DOCK_STRAIN_DELTA29.034036-
DOCK_STRAIN_DELTA42.331733-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT15-
EXACT_MASS376.0961680960899Da
FORMULAC17H18N3O5S+-
HBA7-
HBD4-
LOGP0.4362999999999995-
MOL_WEIGHT376.4140000000002g/mol
QED_SCORE0.2831088865610724-
ROTATABLE_BONDS6-
TPSA114.32000000000002A^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
T02 T02 dockmulti_91311c650f2e_T02 28
native pose available
 2.997113147971836 -22.0119 17 0.81 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 12
native pose available
 6.080960831117881 -18.8085 8 0.62 - Best pose
T02 — T02 28 poses · report dockmulti_91311c650f2e_T02
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
2991 2.997113147971836 -0.767833 -22.0119 3 17 17 0.81 0.00 0.00 0.00 - no geometry warning; 5 clashes; 5 protein contact clashes; high strain Δ 29.0 Open pose
2987 3.444094259103178 -0.751584 -22.4756 4 17 16 0.76 0.00 0.00 0.00 - no geometry warning; 5 clashes; 3 protein contact clashes; high strain Δ 44.0 Open pose
2988 3.9824329765574076 -0.97239 -17.1657 4 19 15 0.71 0.00 0.20 0.20 - no geometry warning; 5 clashes; 6 protein contact clashes; high strain Δ 41.3 Open pose
2998 4.59751239423209 -0.707089 -15.6032 5 15 12 0.57 0.00 0.20 0.20 - no geometry warning; 5 clashes; 10 protein contact clashes; high strain Δ 26.7 Open pose
3007 5.4529768270059655 -0.831001 -17.1903 5 17 14 0.67 0.00 0.20 0.20 - no geometry warning; 4 clashes; 9 protein contact clashes; high strain Δ 52.5 Open pose
3005 5.792279709509073 -0.964176 -25.0979 5 16 12 0.57 0.00 0.20 0.20 - no geometry warning; 7 clashes; 9 protein contact clashes; high strain Δ 51.4 Open pose
2993 5.230362432030884 -1.03804 -25.3916 5 21 16 0.76 0.00 0.20 0.20 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 30.0 Open pose
3006 5.382400922174863 -0.826328 -24.226 6 16 16 0.76 0.20 0.40 0.40 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 32.5 Open pose
3010 5.539793732392567 -0.783476 -22.5256 2 15 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 37.6 Open pose
3011 5.799051701768517 -0.642957 -19.2261 2 18 18 0.86 0.20 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 41.5 Open pose
2995 5.941132940468755 -0.712507 -16.501 4 16 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 39.6 Open pose
3002 6.134372114881237 -0.740427 -24.3675 1 14 13 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 32.7 Open pose
3001 6.588051363059027 -1.01094 -24.6974 5 18 14 0.67 0.00 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 46.3 Open pose
2999 7.096869829155203 -0.72471 -18.8892 5 14 14 0.67 0.00 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 30.0 Open pose
3000 7.184326804783248 -0.988801 -31.2802 5 17 13 0.62 0.00 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 30.7 Open pose
2994 7.346863824897405 -0.805001 -20.749 4 16 11 0.52 0.00 0.20 0.20 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 42.9 Open pose
2985 7.386093357325582 -1.0232 -27.3526 5 17 12 0.57 0.00 0.20 0.20 - yes excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 38.8 Open pose
2997 8.581906008119264 -0.970149 -23.419 5 19 15 0.71 0.00 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 30.4 Open pose
2989 8.710329391784898 -1.09795 -24.8055 8 20 13 0.62 0.00 0.20 0.20 - yes excluded; geometry warning; 3 clashes; 2 protein clashes; high strain Δ 44.1 Open pose
3009 10.059422149524359 -0.924697 -24.2246 5 19 15 0.71 0.00 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 46.4 Open pose
2984 11.390057096671027 -0.928895 -23.5751 5 20 14 0.67 0.00 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 40.5 Open pose
2992 57.11387945491687 -1.02653 -26.1732 5 19 14 0.67 0.00 0.20 0.20 - yes excluded; geometry warning; 5 clashes; 2 protein clashes Open pose
3004 57.68315125019384 -0.915303 -16.1836 6 19 15 0.71 0.20 0.40 0.40 - yes excluded; geometry warning; 5 clashes; 3 protein clashes Open pose
2996 58.35508053203513 -0.988933 -22.4372 5 20 15 0.71 0.00 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 3 protein clashes Open pose
3008 58.41002135179489 -1.03562 -23.8992 5 19 14 0.67 0.00 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 3 protein clashes Open pose
3003 58.4167327681313 -0.648384 -16.198 6 17 16 0.76 0.40 0.40 0.40 - yes excluded; geometry warning; 6 clashes; 3 protein clashes Open pose
2990 60.243407219128166 -0.919276 -15.9649 5 16 11 0.52 0.00 0.20 0.20 - yes excluded; geometry warning; 5 clashes; 4 protein clashes Open pose
2986 60.46007970472873 -0.808032 -20.5762 6 17 12 0.57 0.00 0.20 0.20 - yes excluded; geometry warning; 5 clashes; 4 protein clashes Open pose
T15 — T15 12 poses · report dockmulti_91311c650f2e_T15
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
3525 6.080960831117881 -0.729444 -18.8085 5 14 8 0.62 - - - - no geometry warning; 5 clashes; 12 protein contact clashes; high strain Δ 42.3 Open pose
3528 6.082201155027588 -0.746597 -21.5305 8 13 9 0.69 - - - - no geometry warning; 5 clashes; 13 protein contact clashes; high strain Δ 41.2 Open pose
3526 5.343907756949862 -0.788933 -22.2437 10 13 9 0.69 - - - - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 31.4 Open pose
3523 5.661532641631642 -0.676736 -26.8993 7 13 10 0.77 - - - - yes excluded; geometry warning; 5 clashes; 1 protein clash; very favorable intra outlier; high strain Δ 42.3 Open pose
3519 5.6714789893344575 -0.663428 -19.828 5 14 12 0.92 - - - - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 41.7 Open pose
3522 5.804360078828302 -0.75195 -17.6548 10 13 9 0.69 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 39.0 Open pose
3527 5.984808635547948 -0.705539 -20.3691 5 13 8 0.62 - - - - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 43.5 Open pose
3520 7.402849849892192 -0.800402 -20.1911 6 10 7 0.54 - - - - yes excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 33.7 Open pose
3518 7.620015898578951 -0.891711 -25.1924 6 15 8 0.62 - - - - yes excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 40.5 Open pose
3524 55.52690077775039 -0.861394 -20.1102 7 12 8 0.62 - - - - yes excluded; geometry warning; 4 clashes; 2 protein clashes Open pose
3529 57.46898647201772 -0.697004 -18.9309 5 16 9 0.69 - - - - yes excluded; geometry warning; 6 clashes; 2 protein clashes Open pose
3521 57.85908129187729 -1.00856 -24.0747 8 13 10 0.77 - - - - yes excluded; geometry warning; 6 clashes; 3 protein clashes Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…

⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.