FAIRMol

Z56902329

ID 13

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (32)
2D structure

SMILES: CC/N=c1/scc(-c2ccc(Br)cc2)n1/N=C\c1ccc(O)c(O)c1O

Formula: C18H16BrN3O3S | MW: 434.3150000000001

LogP: 3.898700000000003 | TPSA: 90.34

HBA/HBD: 6/3 | RotB: 4

InChIKey: NORXWJVICYRKAB-MBRYBLNOSA-N

Recognized patterns

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

Bio motif

Catechol ×2 Resorcinol H-bond acceptor N ×3 H-bond donor ×3 Gatekeeper aromatic ×2

Functional group

Phenol ×3 Bromine Imine

Ring system

Benzene ×2 Thiazole
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.918070-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENT_ID1-
DOCK_FINAL_RANK2.430789-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLU311-
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:THR1371-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.614839-
DOCK_POSE_COUNT32-
DOCK_PRE_RANK2.054153-
DOCK_PRIMARY_POSE_ID2515-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR34;A:VAL116;A:VAL9-
DOCK_SCAFFOLDN=c1scc(-c2ccccc2)n1N=Cc1ccccc1-
DOCK_SCORE-20.883800-
DOCK_SCORE_INTER-23.869800-
DOCK_SCORE_INTER_KCAL-5.701206-
DOCK_SCORE_INTER_NORM-0.918070-
DOCK_SCORE_INTRA2.985970-
DOCK_SCORE_INTRA_KCAL0.713187-
DOCK_SCORE_INTRA_NORM0.114845-
DOCK_SCORE_KCAL-4.988012-
DOCK_SCORE_NORM-0.803225-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FORMULAC18H16BrN3O3S-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP3.898700-
DOCK_SOURCE_MW434.315000-
DOCK_SOURCE_NAMEZ56902329-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA90.340000-
DOCK_STRAIN_DELTA18.277270-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
EXACT_MASS433.00957447200005Da
FORMULAC18H16BrN3O3S-
HBA6-
HBD3-
LOGP3.898700000000003-
MOL_WEIGHT434.3150000000001g/mol
QED_SCORE0.4298944051384972-
ROTATABLE_BONDS4-
TPSA90.34A^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 32
native pose available
 2.4307894228071074 -20.8838 18 0.86 - Best pose
T02 — T02 32 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
2515 2.4307894228071074 -0.91807 -20.8838 2 19 18 0.86 0.20 0.20 0.20 - no geometry warning; 8 clashes; 3 protein contact clashes; moderate strain Δ 18.3 Open pose
2491 2.8566866395742445 -0.97805 -21.9267 2 21 19 0.90 0.20 0.20 0.20 - no geometry warning; 8 clashes; 5 protein contact clashes; moderate strain Δ 19.5 Open pose
2511 3.041215487471962 -0.943735 -21.1813 2 19 18 0.86 0.20 0.20 0.20 - no geometry warning; 8 clashes; 5 protein contact clashes; high strain Δ 21.8 Open pose
2492 3.8079402707067436 -0.946579 -17.309 5 16 13 0.62 0.00 0.00 0.00 - no geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 31.9 Open pose
2507 3.9842215947910464 -0.900969 -25.3919 2 17 16 0.76 0.00 0.00 0.00 - no geometry warning; 13 clashes; 1 protein contact clash; high strain Δ 45.2 Open pose
2488 4.261664780659371 -0.844966 -20.816 5 15 15 0.71 0.00 0.00 0.00 - no geometry warning; 8 clashes; 7 protein contact clashes; high strain Δ 28.2 Open pose
2512 4.297588878101985 -0.81113 -19.6623 2 19 18 0.86 0.20 0.20 0.20 - no geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 33.7 Open pose
2497 4.9152815526548705 -1.10075 -26.6045 5 19 15 0.71 0.00 0.20 0.20 - no geometry warning; 8 clashes; 8 protein contact clashes; high strain Δ 39.9 Open pose
2487 4.935815523883454 -1.03751 -28.1631 3 20 19 0.90 0.00 0.00 0.00 - no geometry warning; 11 clashes; 7 protein contact clashes; high strain Δ 36.9 Open pose
2504 5.649207081967624 -0.93598 -18.3524 7 15 11 0.52 0.00 0.20 0.20 - no geometry warning; 7 clashes; 12 protein contact clashes; high strain Δ 32.5 Open pose
2496 5.220805126887462 -0.968842 -26.5025 3 17 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 28.4 Open pose
2495 5.572120262395687 -0.880401 -21.8992 2 18 18 0.86 0.20 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 34.8 Open pose
2513 5.5757550980963595 -1.13925 -28.2916 6 19 14 0.67 0.00 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 26.1 Open pose
2499 5.749634297903061 -0.799276 -23.5443 1 20 18 0.86 0.20 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 38.6 Open pose
2485 6.402629553785516 -1.02886 -21.5533 6 21 18 0.86 0.20 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 39.0 Open pose
2493 7.166719732330422 -1.15831 -31.0701 5 20 15 0.71 0.00 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 28.1 Open pose
2508 7.186917066146488 -0.816029 -19.8526 2 15 11 0.52 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 24.4 Open pose
2506 8.228006848310297 -1.04281 -23.2343 6 21 15 0.71 0.00 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 35.8 Open pose
2489 8.27064972958758 -1.20593 -28.7599 5 22 17 0.81 0.00 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 32.7 Open pose
2501 8.67604818272627 -1.16485 -25.8793 6 20 15 0.71 0.00 0.20 0.40 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 33.1 Open pose
2510 9.263414291270523 -1.03916 -28.9407 8 20 14 0.67 0.00 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 25.3 Open pose
2514 9.278495633498316 -1.08848 -29.5107 8 20 15 0.71 0.00 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 26.0 Open pose
2498 9.531523924644478 -1.09737 -26.1991 7 21 15 0.71 0.20 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 45.4 Open pose
2502 10.382865527168063 -1.00678 -27.1077 6 20 15 0.71 0.00 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 4 protein clashes; high strain Δ 25.1 Open pose
2500 57.91150936906539 -0.796107 -20.307 5 16 14 0.67 0.00 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 2 protein clashes Open pose
2490 58.110855870985404 -1.13396 -25.3629 7 21 15 0.71 0.00 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 3 protein clashes Open pose
2505 58.471067135542285 -1.1303 -30.197 5 20 15 0.71 0.00 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
2509 58.50129228286064 -1.1561 -23.311 5 20 15 0.71 0.00 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 3 protein clashes Open pose
2486 59.04923403186124 -1.06036 -25.6327 8 19 14 0.67 0.20 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 3 protein clashes Open pose
2494 59.825274122913655 -0.989196 -23.4481 8 20 14 0.67 0.20 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 4 protein clashes Open pose
2516 59.96186696828457 -0.828459 -22.0778 0 17 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 4 protein clashes Open pose
2503 60.643165988451365 -0.907903 -24.9759 3 17 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 4 protein clashes 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

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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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