Ligand profile
CHEMBL526890
Bioactivity hit from ChEMBL on a similar protein.
Bound to: P35318
Via homolog
pchembl
7.10
~79.4 nM
Mol. weight
3456.02 Da
Permeability
Check
PAINS
Clean
Identifiers
Database identifiers and provenance.
- Ligand ID
CHEMBL526890- UniProt (similar protein)
P06881- pchembl
- 7.100 (~79.4 nM)
- Target protein
- P35318
Structure
2D representation rendered from SMILES.
Physicochemical properties
Computed with RDKit from SMILES.
Molecular weight
3456.02 Da
LogP (Crippen)
-10.90
H-bond donors
46
H-bond acceptors
43
TPSA
1331.55 Ų
Rotatable bonds
107
Aromatic rings
6 / 8
Heavy atoms
246
Fraction sp³ C
0.59
Formula
C₁₆₁H₂₄₈N₄₄O₄₁
Drug-likeness
Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.
Permeability proxy
Check
Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.
- TPSA ≤ 90 Ų 1331.5
- −1 ≤ LogP ≤ 5 -10.90
Lipinski's Rule of Five
Fail
3 violations
- MW ≤ 500 Da 3456.0
- LogP ≤ 5 -10.90
- H-bond donors ≤ 5 46
- H-bond acceptors ≤ 10 43
Veber's rules
Fail
- Rotatable bonds ≤ 10 107
- TPSA ≤ 140 Ų 1331.5
PAINS
Clean
No PAINS structural alerts detected.
Chemical representations
Canonical representations for cheminformatics workflows.
SMILES
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChI
InChI=1S/C161H248N44O41/c1-81(2)61-107(183-122(214)76-175-134(220)89(17)179-141(227)108(62-82(3)4)189-139(225)104(52-37-57-171-160(167)245)185-145(231)113(68-98-73-169-80-178-98)193-157(243)132(92(20)209)203-155(241)129(87(13)14)199-148(234)112(181-93(21)210)67-97-72-173-101-49-32-31-48-100(97)101)143(229)190-109(63-83(5)6)144(230)196-117(79-207)150(236)186-105(53-38-58-172-161(168)246)140(226)195-116(78-206)136(222)176-74-121(213)174-75-123(215)197-127(85(9)10)154(240)200-128(86(11)12)153(239)187-103(51-34-36-56-170-159(165)166)137(223)184-102(50-33-35-55-162)138(224)192-114(70-119(163)211)146(232)191-111(66-96-45-29-24-30-46-96)147(233)201-130(88(15)16)158(244)205-60-40-54-118(205)151(237)202-131(91(19)208)156(242)194-115(71-125(217)218)149(235)198-126(84(7)8)152(238)177-77-124(216)204-59-39-47-99(204)69-120(212)182-110(65-95-43-27-23-28-44-95)142(228)180-90(18)135(221)188-106(133(164)219)64-94-41-25-22-26-42-94/h22-32,41-46,48-49,72-73,80-92,99,102-118,126-132,173,206-209H,33-40,47,50-71,74-79,162H2,1-21H3,(H2,163,211)(H2,164,219)(H,169,178)(H,174,213)(H,175,220)(H,176,222)(H,177,238)(H,179,227)(H,180,228)(H,181,210)(H,182,212)(H,183,214)(H,184,223)(H,185,231)(H,186,236)(H,187,239)(H,188,221)(H,189,225)(H,190,229)(H,191,232)(H,192,224)(H,193,243)(H,194,242)(H,195,226)(H,196,230)(H,197,215)(H,198,235)(H,199,234)(H,200,240)(H,201,233)(H,202,237)(H,203,241)(H,217,218)(H4,165,166,170)(H3,167,171,245)(H3,168,172,246)/t89-,90-,91+,92+,99-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,126-,127-,128-,129-,130-,131-,132-/m0/s1InChI=1S/C161H248N44O41/c1-81(2)61-107(183-122(214)76-175-134(220)89(17)179-141(227)108(62-82(3)4)189-139(225)104(52-37-57-171-160(167)245)185-145(231)113(68-98-73-169-80-178-98)193-157(243)132(92(20)209)203-155(241)129(87(13)14)199-148(234)112(181-93(21)210)67-97-72-173-101-49-32-31-48-100(97)101)143(229)190-109(63-83(5)6)144(230)196-117(79-207)150(236)186-105(53-38-58-172-161(168)246)140(226)195-116(78-206)136(222)176-74-121(213)174-75-123(215)197-127(85(9)10)154(240)200-128(86(11)12)153(239)187-103(51-34-36-56-170-159(165)166)137(223)184-102(50-33-35-55-162)138(224)192-114(70-119(163)211)146(232)191-111(66-96-45-29-24-30-46-96)147(233)201-130(88(15)16)158(244)205-60-40-54-118(205)151(237)202-131(91(19)208)156(242)194-115(71-125(217)218)149(235)198-126(84(7)8)152(238)177-77-124(216)204-59-39-47-99(204)69-120(212)182-110(65-95-43-27-23-28-44-95)142(228)180-90(18)135(221)188-106(133(164)219)64-94-41-25-22-26-42-94/h22-32,41-46,48-49,72-73,80-92,99,102-118,126-132,173,206-209H,33-40,47,50-71,74-79,162H2,1-21H3,(H2,163,211)(H2,164,219)(H,169,178)(H,174,213)(H,175,220)(H,176,222)(H,177,238)(H,179,227)(H,180,228)(H,181,210)(H,182,212)(H,183,214)(H,184,223)(H,185,231)(H,186,236)(H,187,239)(H,188,221)(H,189,225)(H,190,229)(H,191,232)(H,192,224)(H,193,243)(H,194,242)(H,195,226)(H,196,230)(H,197,215)(H,198,235)(H,199,234)(H,200,240)(H,201,233)(H,202,237)(H,203,241)(H,217,218)(H4,165,166,170)(H3,167,171,245)(H3,168,172,246)/t89-,90-,91+,92+,99-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,126-,127-,128-,129-,130-,131-,132-/m0/s1
InChIKey
SOWMXKUFQKSPDN-FIOBAEFOSA-NSOWMXKUFQKSPDN-FIOBAEFOSA-N
Provenance
Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.
- Method
- LigQ domain
- Source
- ChEMBL
- Binding sites
- PF00214
External resources
Open this ligand in third-party databases and cheminformatics tools.
- ChEMBL ChEMBL compound CHEMBL526890 →
- UniProt UniProt P06881 (homolog) →
- PubChem PubChem (by InChIKey) →
- Cheminformatics SwissADME prediction →
- Cheminformatics SwissTargetPrediction →
- Web Google Scholar (search “CHEMBL526890”) →
Other ligands for this protein
Quick navigation to other ligands bound to P35318.
ChEMBL 99
Compounds with measured inhibitory activity on this target (higher pchembl = more potent).
Compound
Potency (pchembl)
ZINC 50
Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).
Compound
Similarity (Tanimoto)